1-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide

C22H30N4O3 — CID 55852273

IUPAC1-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(NC(=O)C2CCCN2CC(=O)N(C)C2(C#N)CCCCC2)cc1
InChIInChI=1S/C22H30N4O3/c1-25(22(16-23)12-4-3-5-13-22)20(27)15-26-14-6-7-19(26)21(28)24-17-8-10-18(29-2)11-9-17/h8-11,19H,3-7,12-15H2,1-2H3,(H,24,28)
InChIKeyBGTHNIKMGDPXHN-UHFFFAOYSA-N
MW398.51 g/mol
LogP2.78
Rot. Bonds6

About 1-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide

1-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide (PubChem CID 55852273) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is 1-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
PubChem CID55852273
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name1-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(NC(=O)C2CCCN2CC(=O)N(C)C2(C#N)CCCCC2)cc1
InChIInChI=1S/C22H30N4O3/c1-25(22(16-23)12-4-3-5-13-22)20(27)15-26-14-6-7-19(26)21(28)24-17-8-10-18(29-2)11-9-17/h8-11,19H,3-7,12-15H2,1-2H3,(H,24,28)
InChIKeyBGTHNIKMGDPXHN-UHFFFAOYSA-N
XLogP2.78
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(4-methoxyphenyl)-1-(2-oxo-2-piperidin-1-ylethyl)pyrrolidine-2-carboxamide
CID 94447591
1-[2-(4-methoxyanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 43441727
(2S)-1-[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]-N-phenylpyrrolidine-2-carboxamide
CID 94800274
(2S)-N-(4-methoxyphenyl)-1-[[(2S,5S)-5-methyloxolan-2-yl]methyl]pyrrolidine-2-carboxamide
CID 100692030
(2R)-2-N-(4-acetamidophenyl)-1-N-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 1468944
5-[(2S)-1-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]piperidin-2-yl]-N,1-dimethylpyrrole-2-carboxamide
CID 129332772
(2R)-N-(4-methoxyphenyl)-1-[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]pyrrolidine-2-carboxamide
CID 124742130
1-[2-[[1-(4-fluorophenyl)-2-methylpropyl]amino]-2-oxoethyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
CID 55851895
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861580
1-[2-(4-methoxyphenyl)-2-oxoethyl]-N-methylpyrrolidine-2-carboxamide
CID 62030100
(2R)-1-N-cyclohexyl-2-N-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 1468740
2-N-(4-acetylphenyl)-1-N-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 43814291

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide (CID 55852273) is 1-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide is COc1ccc(NC(=O)C2CCCN2CC(=O)N(C)C2(C#N)CCCCC2)cc1.
What is the InChIKey of 1-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide?
The InChIKey is BGTHNIKMGDPXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-25(22(16-23)12-4-3-5-13-22)20(27)15-26-14-6-7-19(26)21(28)24-17-8-10-18(29-2)11-9-17/h8-11,19H,3-7,12-15H2,1-2H3,(H,24,28).
What are the key properties of 1-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide?
1-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide has a molecular weight of 398.51 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 55852273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).