cumene;N,2-dimethyl-N-phenylpropanamide;4,4-dimethyl-1-propan-2-ylcyclohexene;1-ethyl-4-propan-2-ylbenzene;2-ethyl-5-propan-2-yloxypyrazine;2-methylbutane;tetrakis(3-methylbutan-2-one);3-methyl-1-phenylbutan-1-one;2-methyl-N-phenylpropanamide;nonakis(2-methylpropane);N-methyl-N-propan-2-ylbenzamide;1-methyl-2-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-(piperidin-1-ylmethyl)-5-propan-2-yloxypyrazine;propan-2-ylcyclohexane;propan-2-ylcyclopropane;3,3,4-trimethylpentan-2-one

C200H356N8O11 — CID 167563922

IUPACcumene;N,2-dimethyl-N-phenylpropanamide;4,4-dimethyl-1-propan-2-ylcyclohexene;1-ethyl-4-propan-2-ylbenzene;2-ethyl-5-propan-2-yloxypyrazine;2-methylbutane;tetrakis(3-methylbutan-2-one);3-methyl-1-phenylbutan-1-one;2-methyl-N-phenylpropanamide;nonakis(2-methylpropane);N-methyl-N-propan-2-ylbenzamide;1-methyl-2-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-(piperidin-1-ylmethyl)-5-propan-2-yloxypyrazine;propan-2-ylcyclohexane;propan-2-ylcyclopropane;3,3,4-trimethylpentan-2-one
SMILESCC(=O)C(C)(C)C(C)C.CC(=O)C(C)C.CC(=O)C(C)C.CC(=O)C(C)C.CC(=O)C(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C(=O)N(C)c1ccccc1.CC(C)C(=O)Nc1ccccc1.CC(C)C1=CCC(C)(C)CC1.CC(C)C1CC1.CC(C)C1CCCCC1.CC(C)CC(=O)c1ccccc1.CC(C)N(C)C(=O)c1ccccc1.CC(C)Oc1cnc(CN2CCCCC2)cn1.CC(C)c1ccccc1.CCC(C)C.CCc1ccc(C(C)C)cc1.CCc1cnc(OC(C)C)cn1.Cc1ccc(C(C)C)cc1.Cc1ccccc1C(C)C
InChIInChI=1S/C13H21N3O.2C11H15NO.C11H14O.C11H20.C11H16.C10H13NO.2C10H14.C9H14N2O.C9H18.C9H12.C8H16O.C6H12.4C5H10O.C5H12.9C4H10/c1-11(2)17-13-9-14-12(8-15-13)10-16-6-4-3-5-7-16;1-9(2)12(3)11(13)10-7-5-4-6-8-10;1-9(2)11(13)12(3)10-7-5-4-6-8-10;1-9(2)8-11(12)10-6-4-3-5-7-10;1-9(2)10-5-7-11(3,4)8-6-10;1-4-10-5-7-11(8-6-10)9(2)3;1-8(2)10(12)11-9-6-4-3-5-7-9;1-8(2)10-6-4-9(3)5-7-10;1-8(2)10-7-5-4-6-9(10)3;1-4-8-5-11-9(6-10-8)12-7(2)3;2*1-8(2)9-6-4-3-5-7-9;1-6(2)8(4,5)7(3)9;1-5(2)6-3-4-6;4*1-4(2)5(3)6;1-4-5(2)3;9*1-4(2)3/h8-9,11H,3-7,10H2,1-2H3;2*4-9H,1-3H3;3-7,9H,8H2,1-2H3;5,9H,6-8H2,1-4H3;5-9H,4H2,1-3H3;3-8H,1-2H3,(H,11,12);2*4-8H,1-3H3;5-7H,4H2,1-3H3;8-9H,3-7H2,1-2H3;3-8H,1-2H3;6H,1-5H3;5-6H,3-4H2,1-2H3;4*4H,1-3H3;5H,4H2,1-3H3;9*4H,1-3H3
InChIKeyFAHRQQTVTPSVBT-UHFFFAOYSA-N
MW3049.09 g/mol
LogP59.41
Rot. Bonds31

About cumene;N,2-dimethyl-N-phenylpropanamide;4,4-dimethyl-1-propan-2-ylcyclohexene;1-ethyl-4-propan-2-ylbenzene;2-ethyl-5-propan-2-yloxypyrazine;2-methylbutane;tetrakis(3-methylbutan-2-one);3-methyl-1-phenylbutan-1-one;2-methyl-N-phenylpropanamide;nonakis(2-methylpropane);N-methyl-N-propan-2-ylbenzamide;1-methyl-2-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-(piperidin-1-ylmethyl)-5-propan-2-yloxypyrazine;propan-2-ylcyclohexane;propan-2-ylcyclopropane;3,3,4-trimethylpentan-2-one

cumene;N,2-dimethyl-N-phenylpropanamide;4,4-dimethyl-1-propan-2-ylcyclohexene;1-ethyl-4-propan-2-ylbenzene;2-ethyl-5-propan-2-yloxypyrazine;2-methylbutane;tetrakis(3-methylbutan-2-one);3-methyl-1-phenylbutan-1-one;2-methyl-N-phenylpropanamide;nonakis(2-methylpropane);N-methyl-N-propan-2-ylbenzamide;1-methyl-2-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-(piperidin-1-ylmethyl)-5-propan-2-yloxypyrazine;propan-2-ylcyclohexane;propan-2-ylcyclopropane;3,3,4-trimethylpentan-2-one (PubChem CID 167563922) has the molecular formula C200H356N8O11 and a molecular weight of 3049.09 g/mol. Its IUPAC name is cumene;N,2-dimethyl-N-phenylpropanamide;4,4-dimethyl-1-propan-2-ylcyclohexene;1-ethyl-4-propan-2-ylbenzene;2-ethyl-5-propan-2-yloxypyrazine;2-methylbutane;tetrakis(3-methylbutan-2-one);3-methyl-1-phenylbutan-1-one;2-methyl-N-phenylpropanamide;nonakis(2-methylpropane);N-methyl-N-propan-2-ylbenzamide;1-methyl-2-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-(piperidin-1-ylmethyl)-5-propan-2-yloxypyrazine;propan-2-ylcyclohexane;propan-2-ylcyclopropane;3,3,4-trimethylpentan-2-one.

Molecular Properties

Compound Namecumene;N,2-dimethyl-N-phenylpropanamide;4,4-dimethyl-1-propan-2-ylcyclohexene;1-ethyl-4-propan-2-ylbenzene;2-ethyl-5-propan-2-yloxypyrazine;2-methylbutane;tetrakis(3-methylbutan-2-one);3-methyl-1-phenylbutan-1-one;2-methyl-N-phenylpropanamide;nonakis(2-methylpropane);N-methyl-N-propan-2-ylbenzamide;1-methyl-2-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-(piperidin-1-ylmethyl)-5-propan-2-yloxypyrazine;propan-2-ylcyclohexane;propan-2-ylcyclopropane;3,3,4-trimethylpentan-2-one
PubChem CID167563922
Molecular FormulaC200H356N8O11
Molecular Weight3049.09 g/mol
Exact Mass3046.75
IUPAC Namecumene;N,2-dimethyl-N-phenylpropanamide;4,4-dimethyl-1-propan-2-ylcyclohexene;1-ethyl-4-propan-2-ylbenzene;2-ethyl-5-propan-2-yloxypyrazine;2-methylbutane;tetrakis(3-methylbutan-2-one);3-methyl-1-phenylbutan-1-one;2-methyl-N-phenylpropanamide;nonakis(2-methylpropane);N-methyl-N-propan-2-ylbenzamide;1-methyl-2-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-(piperidin-1-ylmethyl)-5-propan-2-yloxypyrazine;propan-2-ylcyclohexane;propan-2-ylcyclopropane;3,3,4-trimethylpentan-2-one
SMILESCC(=O)C(C)(C)C(C)C.CC(=O)C(C)C.CC(=O)C(C)C.CC(=O)C(C)C.CC(=O)C(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C(=O)N(C)c1ccccc1.CC(C)C(=O)Nc1ccccc1.CC(C)C1=CCC(C)(C)CC1.CC(C)C1CC1.CC(C)C1CCCCC1.CC(C)CC(=O)c1ccccc1.CC(C)N(C)C(=O)c1ccccc1.CC(C)Oc1cnc(CN2CCCCC2)cn1.CC(C)c1ccccc1.CCC(C)C.CCc1ccc(C(C)C)cc1.CCc1cnc(OC(C)C)cn1.Cc1ccc(C(C)C)cc1.Cc1ccccc1C(C)C
InChIInChI=1S/C13H21N3O.2C11H15NO.C11H14O.C11H20.C11H16.C10H13NO.2C10H14.C9H14N2O.C9H18.C9H12.C8H16O.C6H12.4C5H10O.C5H12.9C4H10/c1-11(2)17-13-9-14-12(8-15-13)10-16-6-4-3-5-7-16;1-9(2)12(3)11(13)10-7-5-4-6-8-10;1-9(2)11(13)12(3)10-7-5-4-6-8-10;1-9(2)8-11(12)10-6-4-3-5-7-10;1-9(2)10-5-7-11(3,4)8-6-10;1-4-10-5-7-11(8-6-10)9(2)3;1-8(2)10(12)11-9-6-4-3-5-7-9;1-8(2)10-6-4-9(3)5-7-10;1-8(2)10-7-5-4-6-9(10)3;1-4-8-5-11-9(6-10-8)12-7(2)3;2*1-8(2)9-6-4-3-5-7-9;1-6(2)8(4,5)7(3)9;1-5(2)6-3-4-6;4*1-4(2)5(3)6;1-4-5(2)3;9*1-4(2)3/h8-9,11H,3-7,10H2,1-2H3;2*4-9H,1-3H3;3-7,9H,8H2,1-2H3;5,9H,6-8H2,1-4H3;5-9H,4H2,1-3H3;3-8H,1-2H3,(H,11,12);2*4-8H,1-3H3;5-7H,4H2,1-3H3;8-9H,3-7H2,1-2H3;3-8H,1-2H3;6H,1-5H3;5-6H,3-4H2,1-2H3;4*4H,1-3H3;5H,4H2,1-3H3;9*4H,1-3H3
InChIKeyFAHRQQTVTPSVBT-UHFFFAOYSA-N
XLogP59.41
TPSA245.40 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds31
Heavy Atoms219
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003049.09
LogP ≤ 559.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze cumene;N,2-dimethyl-N-phenylpropanamide;4,4-dimethyl-1-propan-2-ylcyclohexene;1-ethyl-4-propan-2-ylbenzene;2-ethyl-5-propan-2-yloxypyrazine;2-methylbutane;tetrakis(3-methylbutan-2-one);3-methyl-1-phenylbutan-1-one;2-methyl-N-phenylpropanamide;nonakis(2-methylpropane);N-methyl-N-propan-2-ylbenzamide;1-methyl-2-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-(piperidin-1-ylmethyl)-5-propan-2-yloxypyrazine;propan-2-ylcyclohexane;propan-2-ylcyclopropane;3,3,4-trimethylpentan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of cumene;N,2-dimethyl-N-phenylpropanamide;4,4-dimethyl-1-propan-2-ylcyclohexene;1-ethyl-4-propan-2-ylbenzene;2-ethyl-5-propan-2-yloxypyrazine;2-methylbutane;tetrakis(3-methylbutan-2-one);3-methyl-1-phenylbutan-1-one;2-methyl-N-phenylpropanamide;nonakis(2-methylpropane);N-methyl-N-propan-2-ylbenzamide;1-methyl-2-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-(piperidin-1-ylmethyl)-5-propan-2-yloxypyrazine;propan-2-ylcyclohexane;propan-2-ylcyclopropane;3,3,4-trimethylpentan-2-one?
The IUPAC name of cumene;N,2-dimethyl-N-phenylpropanamide;4,4-dimethyl-1-propan-2-ylcyclohexene;1-ethyl-4-propan-2-ylbenzene;2-ethyl-5-propan-2-yloxypyrazine;2-methylbutane;tetrakis(3-methylbutan-2-one);3-methyl-1-phenylbutan-1-one;2-methyl-N-phenylpropanamide;nonakis(2-methylpropane);N-methyl-N-propan-2-ylbenzamide;1-methyl-2-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-(piperidin-1-ylmethyl)-5-propan-2-yloxypyrazine;propan-2-ylcyclohexane;propan-2-ylcyclopropane;3,3,4-trimethylpentan-2-one (CID 167563922) is cumene;N,2-dimethyl-N-phenylpropanamide;4,4-dimethyl-1-propan-2-ylcyclohexene;1-ethyl-4-propan-2-ylbenzene;2-ethyl-5-propan-2-yloxypyrazine;2-methylbutane;tetrakis(3-methylbutan-2-one);3-methyl-1-phenylbutan-1-one;2-methyl-N-phenylpropanamide;nonakis(2-methylpropane);N-methyl-N-propan-2-ylbenzamide;1-methyl-2-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-(piperidin-1-ylmethyl)-5-propan-2-yloxypyrazine;propan-2-ylcyclohexane;propan-2-ylcyclopropane;3,3,4-trimethylpentan-2-one.
What is the SMILES notation for cumene;N,2-dimethyl-N-phenylpropanamide;4,4-dimethyl-1-propan-2-ylcyclohexene;1-ethyl-4-propan-2-ylbenzene;2-ethyl-5-propan-2-yloxypyrazine;2-methylbutane;tetrakis(3-methylbutan-2-one);3-methyl-1-phenylbutan-1-one;2-methyl-N-phenylpropanamide;nonakis(2-methylpropane);N-methyl-N-propan-2-ylbenzamide;1-methyl-2-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-(piperidin-1-ylmethyl)-5-propan-2-yloxypyrazine;propan-2-ylcyclohexane;propan-2-ylcyclopropane;3,3,4-trimethylpentan-2-one?
The canonical SMILES for cumene;N,2-dimethyl-N-phenylpropanamide;4,4-dimethyl-1-propan-2-ylcyclohexene;1-ethyl-4-propan-2-ylbenzene;2-ethyl-5-propan-2-yloxypyrazine;2-methylbutane;tetrakis(3-methylbutan-2-one);3-methyl-1-phenylbutan-1-one;2-methyl-N-phenylpropanamide;nonakis(2-methylpropane);N-methyl-N-propan-2-ylbenzamide;1-methyl-2-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-(piperidin-1-ylmethyl)-5-propan-2-yloxypyrazine;propan-2-ylcyclohexane;propan-2-ylcyclopropane;3,3,4-trimethylpentan-2-one is CC(=O)C(C)(C)C(C)C.CC(=O)C(C)C.CC(=O)C(C)C.CC(=O)C(C)C.CC(=O)C(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C(=O)N(C)c1ccccc1.CC(C)C(=O)Nc1ccccc1.CC(C)C1=CCC(C)(C)CC1.CC(C)C1CC1.CC(C)C1CCCCC1.CC(C)CC(=O)c1ccccc1.CC(C)N(C)C(=O)c1ccccc1.CC(C)Oc1cnc(CN2CCCCC2)cn1.CC(C)c1ccccc1.CCC(C)C.CCc1ccc(C(C)C)cc1.CCc1cnc(OC(C)C)cn1.Cc1ccc(C(C)C)cc1.Cc1ccccc1C(C)C.
What is the InChIKey of cumene;N,2-dimethyl-N-phenylpropanamide;4,4-dimethyl-1-propan-2-ylcyclohexene;1-ethyl-4-propan-2-ylbenzene;2-ethyl-5-propan-2-yloxypyrazine;2-methylbutane;tetrakis(3-methylbutan-2-one);3-methyl-1-phenylbutan-1-one;2-methyl-N-phenylpropanamide;nonakis(2-methylpropane);N-methyl-N-propan-2-ylbenzamide;1-methyl-2-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-(piperidin-1-ylmethyl)-5-propan-2-yloxypyrazine;propan-2-ylcyclohexane;propan-2-ylcyclopropane;3,3,4-trimethylpentan-2-one?
The InChIKey is FAHRQQTVTPSVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O.2C11H15NO.C11H14O.C11H20.C11H16.C10H13NO.2C10H14.C9H14N2O.C9H18.C9H12.C8H16O.C6H12.4C5H10O.C5H12.9C4H10/c1-11(2)17-13-9-14-12(8-15-13)10-16-6-4-3-5-7-16;1-9(2)12(3)11(13)10-7-5-4-6-8-10;1-9(2)11(13)12(3)10-7-5-4-6-8-10;1-9(2)8-11(12)10-6-4-3-5-7-10;1-9(2)10-5-7-11(3,4)8-6-10;1-4-10-5-7-11(8-6-10)9(2)3;1-8(2)10(12)11-9-6-4-3-5-7-9;1-8(2)10-6-4-9(3)5-7-10;1-8(2)10-7-5-4-6-9(10)3;1-4-8-5-11-9(6-10-8)12-7(2)3;2*1-8(2)9-6-4-3-5-7-9;1-6(2)8(4,5)7(3)9;1-5(2)6-3-4-6;4*1-4(2)5(3)6;1-4-5(2)3;9*1-4(2)3/h8-9,11H,3-7,10H2,1-2H3;2*4-9H,1-3H3;3-7,9H,8H2,1-2H3;5,9H,6-8H2,1-4H3;5-9H,4H2,1-3H3;3-8H,1-2H3,(H,11,12);2*4-8H,1-3H3;5-7H,4H2,1-3H3;8-9H,3-7H2,1-2H3;3-8H,1-2H3;6H,1-5H3;5-6H,3-4H2,1-2H3;4*4H,1-3H3;5H,4H2,1-3H3;9*4H,1-3H3.
What are the key properties of cumene;N,2-dimethyl-N-phenylpropanamide;4,4-dimethyl-1-propan-2-ylcyclohexene;1-ethyl-4-propan-2-ylbenzene;2-ethyl-5-propan-2-yloxypyrazine;2-methylbutane;tetrakis(3-methylbutan-2-one);3-methyl-1-phenylbutan-1-one;2-methyl-N-phenylpropanamide;nonakis(2-methylpropane);N-methyl-N-propan-2-ylbenzamide;1-methyl-2-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-(piperidin-1-ylmethyl)-5-propan-2-yloxypyrazine;propan-2-ylcyclohexane;propan-2-ylcyclopropane;3,3,4-trimethylpentan-2-one?
cumene;N,2-dimethyl-N-phenylpropanamide;4,4-dimethyl-1-propan-2-ylcyclohexene;1-ethyl-4-propan-2-ylbenzene;2-ethyl-5-propan-2-yloxypyrazine;2-methylbutane;tetrakis(3-methylbutan-2-one);3-methyl-1-phenylbutan-1-one;2-methyl-N-phenylpropanamide;nonakis(2-methylpropane);N-methyl-N-propan-2-ylbenzamide;1-methyl-2-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-(piperidin-1-ylmethyl)-5-propan-2-yloxypyrazine;propan-2-ylcyclohexane;propan-2-ylcyclopropane;3,3,4-trimethylpentan-2-one has a molecular weight of 3049.09 g/mol, XLogP of 59.41, 31 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;N,2-dimethyl-N-phenylpropanamide;4,4-dimethyl-1-propan-2-ylcyclohexene;1-ethyl-4-propan-2-ylbenzene;2-ethyl-5-propan-2-yloxypyrazine;2-methylbutane;tetrakis(3-methylbutan-2-one);3-methyl-1-phenylbutan-1-one;2-methyl-N-phenylpropanamide;nonakis(2-methylpropane);N-methyl-N-propan-2-ylbenzamide;1-methyl-2-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-(piperidin-1-ylmethyl)-5-propan-2-yloxypyrazine;propan-2-ylcyclohexane;propan-2-ylcyclopropane;3,3,4-trimethylpentan-2-one is sourced from PubChem (CID 167563922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).