2-[[2-(3-chloroanilino)-2-oxoethyl]-methylamino]-N-(1-cyano-4-methylcyclohexyl)-N-methylpropanamide

C21H29ClN4O2 — CID 78870913

IUPAC2-[[2-(3-chloroanilino)-2-oxoethyl]-methylamino]-N-(1-cyano-4-methylcyclohexyl)-N-methylpropanamide
SMILESCC1CCC(C#N)(N(C)C(=O)C(C)N(C)CC(=O)Nc2cccc(Cl)c2)CC1
InChIInChI=1S/C21H29ClN4O2/c1-15-8-10-21(14-23,11-9-15)26(4)20(28)16(2)25(3)13-19(27)24-18-7-5-6-17(22)12-18/h5-7,12,15-16H,8-11,13H2,1-4H3,(H,24,27)
InChIKeyWIMYKPXCCBUCSC-UHFFFAOYSA-N
MW404.94 g/mol
LogP3.53
Rot. Bonds6

About 2-[[2-(3-chloroanilino)-2-oxoethyl]-methylamino]-N-(1-cyano-4-methylcyclohexyl)-N-methylpropanamide

2-[[2-(3-chloroanilino)-2-oxoethyl]-methylamino]-N-(1-cyano-4-methylcyclohexyl)-N-methylpropanamide (PubChem CID 78870913) has the molecular formula C21H29ClN4O2 and a molecular weight of 404.94 g/mol. Its IUPAC name is 2-[[2-(3-chloroanilino)-2-oxoethyl]-methylamino]-N-(1-cyano-4-methylcyclohexyl)-N-methylpropanamide.

Molecular Properties

Compound Name2-[[2-(3-chloroanilino)-2-oxoethyl]-methylamino]-N-(1-cyano-4-methylcyclohexyl)-N-methylpropanamide
PubChem CID78870913
Molecular FormulaC21H29ClN4O2
Molecular Weight404.94 g/mol
Exact Mass404.20
IUPAC Name2-[[2-(3-chloroanilino)-2-oxoethyl]-methylamino]-N-(1-cyano-4-methylcyclohexyl)-N-methylpropanamide
SMILESCC1CCC(C#N)(N(C)C(=O)C(C)N(C)CC(=O)Nc2cccc(Cl)c2)CC1
InChIInChI=1S/C21H29ClN4O2/c1-15-8-10-21(14-23,11-9-15)26(4)20(28)16(2)25(3)13-19(27)24-18-7-5-6-17(22)12-18/h5-7,12,15-16H,8-11,13H2,1-4H3,(H,24,27)
InChIKeyWIMYKPXCCBUCSC-UHFFFAOYSA-N
XLogP3.53
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.94
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[2-(3-chloroanilino)-2-oxoethyl]-methylamino]-N-(1-cyano-4-methylcyclohexyl)-N-methylpropanamide with MolForge

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Related Compounds

(2R)-N-(1-cyanocyclohexyl)-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]-N-methylpropanamide
CID 40759586
N-(3-chlorophenyl)-2-[cyclopropyl(1-cyclopropylethyl)amino]acetamide
CID 46602371
N-(1-cyano-4-methylcyclohexyl)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-methylpropanamide
CID 78842179
(2R)-2-amino-N-[2-(3-chloroanilino)-2-oxoethyl]-N-methylpropanamide;hydrochloride
CID 119294392
N-(1-cyano-4-methylcyclohexyl)-N-methyl-2-pyridin-4-ylsulfanylpropanamide
CID 127265563
N-(3-chlorophenyl)-2-(1-cyclopropylethylamino)acetamide
CID 43401773
2-[[2-(3-ethynylanilino)-2-oxoethyl]-methylamino]-N,N-dimethylpropanamide
CID 78902898
N-(3-chlorophenyl)-3-(4-methylpiperidin-1-yl)propanamide
CID 109014570
(2R)-2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-N,N-dimethylpropanamide
CID 8555923
(2R)-N-cyclopropyl-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]propanamide
CID 8676303
N-(3-chlorophenyl)-4-methylpiperidine-1-carboxamide
CID 707662
2-[[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]-methylamino]-N-(3-chlorophenyl)acetamide
CID 60570053

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-chloroanilino)-2-oxoethyl]-methylamino]-N-(1-cyano-4-methylcyclohexyl)-N-methylpropanamide?
The IUPAC name of 2-[[2-(3-chloroanilino)-2-oxoethyl]-methylamino]-N-(1-cyano-4-methylcyclohexyl)-N-methylpropanamide (CID 78870913) is 2-[[2-(3-chloroanilino)-2-oxoethyl]-methylamino]-N-(1-cyano-4-methylcyclohexyl)-N-methylpropanamide.
What is the SMILES notation for 2-[[2-(3-chloroanilino)-2-oxoethyl]-methylamino]-N-(1-cyano-4-methylcyclohexyl)-N-methylpropanamide?
The canonical SMILES for 2-[[2-(3-chloroanilino)-2-oxoethyl]-methylamino]-N-(1-cyano-4-methylcyclohexyl)-N-methylpropanamide is CC1CCC(C#N)(N(C)C(=O)C(C)N(C)CC(=O)Nc2cccc(Cl)c2)CC1.
What is the InChIKey of 2-[[2-(3-chloroanilino)-2-oxoethyl]-methylamino]-N-(1-cyano-4-methylcyclohexyl)-N-methylpropanamide?
The InChIKey is WIMYKPXCCBUCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN4O2/c1-15-8-10-21(14-23,11-9-15)26(4)20(28)16(2)25(3)13-19(27)24-18-7-5-6-17(22)12-18/h5-7,12,15-16H,8-11,13H2,1-4H3,(H,24,27).
What are the key properties of 2-[[2-(3-chloroanilino)-2-oxoethyl]-methylamino]-N-(1-cyano-4-methylcyclohexyl)-N-methylpropanamide?
2-[[2-(3-chloroanilino)-2-oxoethyl]-methylamino]-N-(1-cyano-4-methylcyclohexyl)-N-methylpropanamide has a molecular weight of 404.94 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-chloroanilino)-2-oxoethyl]-methylamino]-N-(1-cyano-4-methylcyclohexyl)-N-methylpropanamide is sourced from PubChem (CID 78870913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).