butane;ethane;1-methyl-3-[1-(1-methylcycloheptyl)-2-oxoethyl]urea;1-methyl-N-pent-4-ynylpyrrolidine-2-carboxamide;propan-2-one;N-prop-2-enylformamide

C36H69N5O5 — CID 143354244

IUPACbutane;ethane;1-methyl-3-[1-(1-methylcycloheptyl)-2-oxoethyl]urea;1-methyl-N-pent-4-ynylpyrrolidine-2-carboxamide;propan-2-one;N-prop-2-enylformamide
SMILESC#CCCCNC(=O)C1CCCN1C.C=CCNC=O.CC.CC(C)=O.CCCC.CNC(=O)NC(C=O)C1(C)CCCCCC1
InChIInChI=1S/C12H22N2O2.C11H18N2O.C4H7NO.C4H10.C3H6O.C2H6/c1-12(7-5-3-4-6-8-12)10(9-15)14-11(16)13-2;1-3-4-5-8-12-11(14)10-7-6-9-13(10)2;1-2-3-5-4-6;1-3-4-2;1-3(2)4;1-2/h9-10H,3-8H2,1-2H3,(H2,13,14,16);1,10H,4-9H2,2H3,(H,12,14);2,4H,1,3H2,(H,5,6);3-4H2,1-2H3;1-2H3;1-2H3
InChIKeyAOGITRWPLHTDRZ-UHFFFAOYSA-N
MW651.98 g/mol
LogP5.80
Rot. Bonds11

About butane;ethane;1-methyl-3-[1-(1-methylcycloheptyl)-2-oxoethyl]urea;1-methyl-N-pent-4-ynylpyrrolidine-2-carboxamide;propan-2-one;N-prop-2-enylformamide

butane;ethane;1-methyl-3-[1-(1-methylcycloheptyl)-2-oxoethyl]urea;1-methyl-N-pent-4-ynylpyrrolidine-2-carboxamide;propan-2-one;N-prop-2-enylformamide (PubChem CID 143354244) has the molecular formula C36H69N5O5 and a molecular weight of 651.98 g/mol. Its IUPAC name is butane;ethane;1-methyl-3-[1-(1-methylcycloheptyl)-2-oxoethyl]urea;1-methyl-N-pent-4-ynylpyrrolidine-2-carboxamide;propan-2-one;N-prop-2-enylformamide.

Molecular Properties

Compound Namebutane;ethane;1-methyl-3-[1-(1-methylcycloheptyl)-2-oxoethyl]urea;1-methyl-N-pent-4-ynylpyrrolidine-2-carboxamide;propan-2-one;N-prop-2-enylformamide
PubChem CID143354244
Molecular FormulaC36H69N5O5
Molecular Weight651.98 g/mol
Exact Mass651.53
IUPAC Namebutane;ethane;1-methyl-3-[1-(1-methylcycloheptyl)-2-oxoethyl]urea;1-methyl-N-pent-4-ynylpyrrolidine-2-carboxamide;propan-2-one;N-prop-2-enylformamide
SMILESC#CCCCNC(=O)C1CCCN1C.C=CCNC=O.CC.CC(C)=O.CCCC.CNC(=O)NC(C=O)C1(C)CCCCCC1
InChIInChI=1S/C12H22N2O2.C11H18N2O.C4H7NO.C4H10.C3H6O.C2H6/c1-12(7-5-3-4-6-8-12)10(9-15)14-11(16)13-2;1-3-4-5-8-12-11(14)10-7-6-9-13(10)2;1-2-3-5-4-6;1-3-4-2;1-3(2)4;1-2/h9-10H,3-8H2,1-2H3,(H2,13,14,16);1,10H,4-9H2,2H3,(H,12,14);2,4H,1,3H2,(H,5,6);3-4H2,1-2H3;1-2H3;1-2H3
InChIKeyAOGITRWPLHTDRZ-UHFFFAOYSA-N
XLogP5.80
TPSA136.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.98
LogP ≤ 55.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butane;ethane;1-methyl-3-[1-(1-methylcycloheptyl)-2-oxoethyl]urea;1-methyl-N-pent-4-ynylpyrrolidine-2-carboxamide;propan-2-one;N-prop-2-enylformamide with MolForge

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Related Compounds

butane;ethane;1-[2-(methylcarbamoylamino)-2-(1-methylcyclohexyl)acetyl]-N-(2-oxohept-6-yn-3-yl)pyrrolidine-2-carboxamide;N-prop-2-enylformamide
CID 143360159
1-methyl-N-pent-4-ynylpyrrolidine-2-carboxamide
CID 143354246
1-(1-cyclohexyl-2-oxoethyl)-3-methylurea;N-[3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-methylpyrrolidine-2-carboxamide;ethane;pent-1-yne;propane
CID 143356814
butane;1-[3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-N-(2-oxohept-6-yn-3-yl)pyrrolidine-2-carboxamide;N-prop-2-enylformamide
CID 143354931
N-butyl-1-methylpyrrolidine-2-carboxamide;ethane;formaldehyde
CID 142213067
1-methyl-3-[1-(1-methylcycloheptyl)-2-oxoethyl]urea
CID 143354245
1-[2-cyclohexyl-2-(methylamino)acetyl]-N-(2-oxopropyl)piperidine-3-carboxamide;ethane;hex-1-yne;N-methylformamide;propane;N-prop-2-enylformamide
CID 143361807
(3R)-1-[2-cyclohexyl-2-(methylcarbamoylamino)acetyl]-N-(2-oxohept-6-yn-3-yl)-3-propan-2-ylpyrrolidine-2-carboxamide;ethane;N-prop-2-enylformamide
CID 143359684
1-[1-(tert-butylsulfinylmethyl)cyclohexyl]-3-(3,3-dimethyl-1-oxobutan-2-yl)urea;N-[1,2-dioxo-1-(propylamino)hept-6-yn-3-yl]-1-methylpyrrolidine-2-carboxamide;ethane
CID 143106062
N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]-1-[2-(methylcarbamoylamino)-2-(1-methylcyclohexyl)acetyl]pyrrolidine-2-carboxamide;ethane;propane
CID 143105476
1-[2-cyclohexyl-2-(methylcarbamoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]pyrrolidine-2-carboxamide;ethane;propane
CID 143360169
butane;1-[3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-N-(1,2-dioxohept-6-yn-3-yl)pyrrolidine-2-carboxamide;N-methylprop-2-en-1-amine
CID 143357328

Frequently Asked Questions

What is the IUPAC name of butane;ethane;1-methyl-3-[1-(1-methylcycloheptyl)-2-oxoethyl]urea;1-methyl-N-pent-4-ynylpyrrolidine-2-carboxamide;propan-2-one;N-prop-2-enylformamide?
The IUPAC name of butane;ethane;1-methyl-3-[1-(1-methylcycloheptyl)-2-oxoethyl]urea;1-methyl-N-pent-4-ynylpyrrolidine-2-carboxamide;propan-2-one;N-prop-2-enylformamide (CID 143354244) is butane;ethane;1-methyl-3-[1-(1-methylcycloheptyl)-2-oxoethyl]urea;1-methyl-N-pent-4-ynylpyrrolidine-2-carboxamide;propan-2-one;N-prop-2-enylformamide.
What is the SMILES notation for butane;ethane;1-methyl-3-[1-(1-methylcycloheptyl)-2-oxoethyl]urea;1-methyl-N-pent-4-ynylpyrrolidine-2-carboxamide;propan-2-one;N-prop-2-enylformamide?
The canonical SMILES for butane;ethane;1-methyl-3-[1-(1-methylcycloheptyl)-2-oxoethyl]urea;1-methyl-N-pent-4-ynylpyrrolidine-2-carboxamide;propan-2-one;N-prop-2-enylformamide is C#CCCCNC(=O)C1CCCN1C.C=CCNC=O.CC.CC(C)=O.CCCC.CNC(=O)NC(C=O)C1(C)CCCCCC1.
What is the InChIKey of butane;ethane;1-methyl-3-[1-(1-methylcycloheptyl)-2-oxoethyl]urea;1-methyl-N-pent-4-ynylpyrrolidine-2-carboxamide;propan-2-one;N-prop-2-enylformamide?
The InChIKey is AOGITRWPLHTDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2.C11H18N2O.C4H7NO.C4H10.C3H6O.C2H6/c1-12(7-5-3-4-6-8-12)10(9-15)14-11(16)13-2;1-3-4-5-8-12-11(14)10-7-6-9-13(10)2;1-2-3-5-4-6;1-3-4-2;1-3(2)4;1-2/h9-10H,3-8H2,1-2H3,(H2,13,14,16);1,10H,4-9H2,2H3,(H,12,14);2,4H,1,3H2,(H,5,6);3-4H2,1-2H3;1-2H3;1-2H3.
What are the key properties of butane;ethane;1-methyl-3-[1-(1-methylcycloheptyl)-2-oxoethyl]urea;1-methyl-N-pent-4-ynylpyrrolidine-2-carboxamide;propan-2-one;N-prop-2-enylformamide?
butane;ethane;1-methyl-3-[1-(1-methylcycloheptyl)-2-oxoethyl]urea;1-methyl-N-pent-4-ynylpyrrolidine-2-carboxamide;propan-2-one;N-prop-2-enylformamide has a molecular weight of 651.98 g/mol, XLogP of 5.80, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butane;ethane;1-methyl-3-[1-(1-methylcycloheptyl)-2-oxoethyl]urea;1-methyl-N-pent-4-ynylpyrrolidine-2-carboxamide;propan-2-one;N-prop-2-enylformamide is sourced from PubChem (CID 143354244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).