1-[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl]-N-ethylpiperidine-4-carboxamide

C20H27ClN4O2 — CID 86928234

IUPAC1-[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl]-N-ethylpiperidine-4-carboxamide
SMILESCCNC(=O)C1CCN(CC(=O)N(CCC#N)c2ccc(Cl)c(C)c2)CC1
InChIInChI=1S/C20H27ClN4O2/c1-3-23-20(27)16-7-11-24(12-8-16)14-19(26)25(10-4-9-22)17-5-6-18(21)15(2)13-17/h5-6,13,16H,3-4,7-8,10-12,14H2,1-2H3,(H,23,27)
InChIKeyIPFHWXQNLOXSFV-UHFFFAOYSA-N
MW390.92 g/mol
LogP2.74
Rot. Bonds7

About 1-[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl]-N-ethylpiperidine-4-carboxamide

1-[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl]-N-ethylpiperidine-4-carboxamide (PubChem CID 86928234) has the molecular formula C20H27ClN4O2 and a molecular weight of 390.92 g/mol. Its IUPAC name is 1-[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl]-N-ethylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl]-N-ethylpiperidine-4-carboxamide
PubChem CID86928234
Molecular FormulaC20H27ClN4O2
Molecular Weight390.92 g/mol
Exact Mass390.18
IUPAC Name1-[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl]-N-ethylpiperidine-4-carboxamide
SMILESCCNC(=O)C1CCN(CC(=O)N(CCC#N)c2ccc(Cl)c(C)c2)CC1
InChIInChI=1S/C20H27ClN4O2/c1-3-23-20(27)16-7-11-24(12-8-16)14-19(26)25(10-4-9-22)17-5-6-18(21)15(2)13-17/h5-6,13,16H,3-4,7-8,10-12,14H2,1-2H3,(H,23,27)
InChIKeyIPFHWXQNLOXSFV-UHFFFAOYSA-N
XLogP2.74
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.92
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl]-N-ethylpiperidine-4-carboxamide with MolForge

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Related Compounds

2-(azepan-1-yl)-N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)acetamide
CID 78828219
ethyl N-[1-[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl]piperidin-3-yl]carbamate
CID 78900591
N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-[4-(4-methylpentanoyl)piperazin-1-yl]acetamide
CID 87038127
1-[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl]-N-methylpiperidine-4-carboxamide
CID 24580172
[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 1-hydroxycyclopentane-1-carboxylate
CID 55998694
N-(2-cyanoethyl)-N-phenyl-2-(4-phenylpiperidin-1-yl)acetamide
CID 134001832
1-[2-[cyclopropyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-N-ethylpiperidine-4-carboxamide
CID 87016268
ethyl 3-[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 55578421
N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 38980109
N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 78851600
[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 6-methylpyridine-3-carboxylate
CID 31172524
2-[[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl]-ethylamino]-N-(2-methoxyphenyl)acetamide
CID 78828151

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl]-N-ethylpiperidine-4-carboxamide?
The IUPAC name of 1-[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl]-N-ethylpiperidine-4-carboxamide (CID 86928234) is 1-[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl]-N-ethylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl]-N-ethylpiperidine-4-carboxamide?
The canonical SMILES for 1-[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl]-N-ethylpiperidine-4-carboxamide is CCNC(=O)C1CCN(CC(=O)N(CCC#N)c2ccc(Cl)c(C)c2)CC1.
What is the InChIKey of 1-[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl]-N-ethylpiperidine-4-carboxamide?
The InChIKey is IPFHWXQNLOXSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN4O2/c1-3-23-20(27)16-7-11-24(12-8-16)14-19(26)25(10-4-9-22)17-5-6-18(21)15(2)13-17/h5-6,13,16H,3-4,7-8,10-12,14H2,1-2H3,(H,23,27).
What are the key properties of 1-[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl]-N-ethylpiperidine-4-carboxamide?
1-[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl]-N-ethylpiperidine-4-carboxamide has a molecular weight of 390.92 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl]-N-ethylpiperidine-4-carboxamide is sourced from PubChem (CID 86928234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).