benzene;butan-2-one;N-ethylpropanamide;methane;N-methylethanamine;pentan-3-one;propane;propan-2-one

C37H72N2O4 — CID 157142708

IUPACbenzene;butan-2-one;N-ethylpropanamide;methane;N-methylethanamine;pentan-3-one;propane;propan-2-one
SMILESC.C.CC(C)=O.CCC.CCC(=O)CC.CCC(C)=O.CCNC.CCNC(=O)CC.c1ccccc1.c1ccccc1
InChIInChI=1S/2C6H6.C5H11NO.C5H10O.C4H8O.C3H9N.C3H6O.C3H8.2CH4/c2*1-2-4-6-5-3-1;1-3-5(7)6-4-2;1-3-5(6)4-2;1-3-4(2)5;1-3-4-2;1-3(2)4;1-3-2;;/h2*1-6H;3-4H2,1-2H3,(H,6,7);3-4H2,1-2H3;3H2,1-2H3;4H,3H2,1-2H3;1-2H3;3H2,1-2H3;2*1H4
InChIKeyAKJDZDYZATUGEM-UHFFFAOYSA-N
MW608.99 g/mol
LogP9.78
Rot. Bonds6

About benzene;butan-2-one;N-ethylpropanamide;methane;N-methylethanamine;pentan-3-one;propane;propan-2-one

benzene;butan-2-one;N-ethylpropanamide;methane;N-methylethanamine;pentan-3-one;propane;propan-2-one (PubChem CID 157142708) has the molecular formula C37H72N2O4 and a molecular weight of 608.99 g/mol. Its IUPAC name is benzene;butan-2-one;N-ethylpropanamide;methane;N-methylethanamine;pentan-3-one;propane;propan-2-one.

Molecular Properties

Compound Namebenzene;butan-2-one;N-ethylpropanamide;methane;N-methylethanamine;pentan-3-one;propane;propan-2-one
PubChem CID157142708
Molecular FormulaC37H72N2O4
Molecular Weight608.99 g/mol
Exact Mass608.55
IUPAC Namebenzene;butan-2-one;N-ethylpropanamide;methane;N-methylethanamine;pentan-3-one;propane;propan-2-one
SMILESC.C.CC(C)=O.CCC.CCC(=O)CC.CCC(C)=O.CCNC.CCNC(=O)CC.c1ccccc1.c1ccccc1
InChIInChI=1S/2C6H6.C5H11NO.C5H10O.C4H8O.C3H9N.C3H6O.C3H8.2CH4/c2*1-2-4-6-5-3-1;1-3-5(7)6-4-2;1-3-5(6)4-2;1-3-4(2)5;1-3-4-2;1-3(2)4;1-3-2;;/h2*1-6H;3-4H2,1-2H3,(H,6,7);3-4H2,1-2H3;3H2,1-2H3;4H,3H2,1-2H3;1-2H3;3H2,1-2H3;2*1H4
InChIKeyAKJDZDYZATUGEM-UHFFFAOYSA-N
XLogP9.78
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.99
LogP ≤ 59.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 313428
[2-Oxo-2-[3-[[3-oxo-3-[3-(propanoylamino)propylamino]propanoyl]amino]propylamino]ethyl]-triphenylphosphanium
CID 23387096
3-diphenylphosphanyl-N-octadecylpropanamide
CID 54006098
benzene;N,N-dimethylpropan-1-amine;ethane;N-methylacetamide
CID 54044573
N-(2-diphenylphosphanylethyl)propanamide
CID 57195628
2-diphenylphosphanyl-N-octadecylpropanamide
CID 70485100
benzene;methanol;N-(3-oxobutan-2-yl)propanamide
CID 90765052
benzene;N-ethylpropanamide;propane
CID 90906945
benzene;N-methylacetamide;methylurea;propane
CID 91073414
benzene;N-ethylpropanamide
CID 91081767
benzene;N-ethyl-3-oxobutanamide
CID 91322470
benzene;bis(N-methylacetamide);propane
CID 91325802

Frequently Asked Questions

What is the IUPAC name of benzene;butan-2-one;N-ethylpropanamide;methane;N-methylethanamine;pentan-3-one;propane;propan-2-one?
The IUPAC name of benzene;butan-2-one;N-ethylpropanamide;methane;N-methylethanamine;pentan-3-one;propane;propan-2-one (CID 157142708) is benzene;butan-2-one;N-ethylpropanamide;methane;N-methylethanamine;pentan-3-one;propane;propan-2-one.
What is the SMILES notation for benzene;butan-2-one;N-ethylpropanamide;methane;N-methylethanamine;pentan-3-one;propane;propan-2-one?
The canonical SMILES for benzene;butan-2-one;N-ethylpropanamide;methane;N-methylethanamine;pentan-3-one;propane;propan-2-one is C.C.CC(C)=O.CCC.CCC(=O)CC.CCC(C)=O.CCNC.CCNC(=O)CC.c1ccccc1.c1ccccc1.
What is the InChIKey of benzene;butan-2-one;N-ethylpropanamide;methane;N-methylethanamine;pentan-3-one;propane;propan-2-one?
The InChIKey is AKJDZDYZATUGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H6.C5H11NO.C5H10O.C4H8O.C3H9N.C3H6O.C3H8.2CH4/c2*1-2-4-6-5-3-1;1-3-5(7)6-4-2;1-3-5(6)4-2;1-3-4(2)5;1-3-4-2;1-3(2)4;1-3-2;;/h2*1-6H;3-4H2,1-2H3,(H,6,7);3-4H2,1-2H3;3H2,1-2H3;4H,3H2,1-2H3;1-2H3;3H2,1-2H3;2*1H4.
What are the key properties of benzene;butan-2-one;N-ethylpropanamide;methane;N-methylethanamine;pentan-3-one;propane;propan-2-one?
benzene;butan-2-one;N-ethylpropanamide;methane;N-methylethanamine;pentan-3-one;propane;propan-2-one has a molecular weight of 608.99 g/mol, XLogP of 9.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;butan-2-one;N-ethylpropanamide;methane;N-methylethanamine;pentan-3-one;propane;propan-2-one is sourced from PubChem (CID 157142708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).