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

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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).