(3S)-1-[2-(4-cyanoanilino)acetyl]-N-cyclopropylpiperidine-3-carboxamide

C18H22N4O2 — CID 94392086

IUPAC(3S)-1-[2-(4-cyanoanilino)acetyl]-N-cyclopropylpiperidine-3-carboxamide
SMILESN#Cc1ccc(NCC(=O)N2CCC[C@H](C(=O)NC3CC3)C2)cc1
InChIInChI=1S/C18H22N4O2/c19-10-13-3-5-15(6-4-13)20-11-17(23)22-9-1-2-14(12-22)18(24)21-16-7-8-16/h3-6,14,16,20H,1-2,7-9,11-12H2,(H,21,24)/t14-/m0/s1
InChIKeyAQSCEOQQOVOQJM-AWEZNQCLSA-N
MW326.40 g/mol
LogP1.49
Rot. Bonds5

About (3S)-1-[2-(4-cyanoanilino)acetyl]-N-cyclopropylpiperidine-3-carboxamide

(3S)-1-[2-(4-cyanoanilino)acetyl]-N-cyclopropylpiperidine-3-carboxamide (PubChem CID 94392086) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is (3S)-1-[2-(4-cyanoanilino)acetyl]-N-cyclopropylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[2-(4-cyanoanilino)acetyl]-N-cyclopropylpiperidine-3-carboxamide
PubChem CID94392086
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name(3S)-1-[2-(4-cyanoanilino)acetyl]-N-cyclopropylpiperidine-3-carboxamide
SMILESN#Cc1ccc(NCC(=O)N2CCC[C@H](C(=O)NC3CC3)C2)cc1
InChIInChI=1S/C18H22N4O2/c19-10-13-3-5-15(6-4-13)20-11-17(23)22-9-1-2-14(12-22)18(24)21-16-7-8-16/h3-6,14,16,20H,1-2,7-9,11-12H2,(H,21,24)/t14-/m0/s1
InChIKeyAQSCEOQQOVOQJM-AWEZNQCLSA-N
XLogP1.49
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(4-cyanoanilino)acetyl]-N,N-dimethylpiperidine-3-carboxamide
CID 51099242
(3R)-1-[1-(4-cyanobenzoyl)piperidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide
CID 95545433
(3S)-1-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide
CID 95551898
4-[(2-oxo-2-piperazin-1-ylethyl)amino]benzonitrile
CID 60895306
3-(4-cyanoanilino)-N-cyclopropylcyclohexane-1-carboxamide
CID 154748751
4-[[2-[4-(4-chlorobenzoyl)piperidin-1-yl]-2-oxoethyl]amino]benzonitrile
CID 48500248
1-[(4-cyanophenyl)methyl]-N-(oxan-4-yl)piperidine-3-carboxamide
CID 165431625
1-(2-cyclopentylacetyl)-N-cyclopropylpiperidine-3-carboxamide
CID 71935025
4-[[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]amino]benzonitrile
CID 126832113
N-[1-(4-cyanophenyl)piperidin-4-yl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
CID 86868702
(3R)-1-N-cyclohexyl-3-N-cyclopropylpiperidine-1,3-dicarboxamide
CID 7435356
3-N-cyclohexyl-1-N-cyclopropylpiperidine-1,3-dicarboxamide
CID 51055483

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(4-cyanoanilino)acetyl]-N-cyclopropylpiperidine-3-carboxamide?
The IUPAC name of (3S)-1-[2-(4-cyanoanilino)acetyl]-N-cyclopropylpiperidine-3-carboxamide (CID 94392086) is (3S)-1-[2-(4-cyanoanilino)acetyl]-N-cyclopropylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[2-(4-cyanoanilino)acetyl]-N-cyclopropylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[2-(4-cyanoanilino)acetyl]-N-cyclopropylpiperidine-3-carboxamide is N#Cc1ccc(NCC(=O)N2CCC[C@H](C(=O)NC3CC3)C2)cc1.
What is the InChIKey of (3S)-1-[2-(4-cyanoanilino)acetyl]-N-cyclopropylpiperidine-3-carboxamide?
The InChIKey is AQSCEOQQOVOQJM-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22N4O2/c19-10-13-3-5-15(6-4-13)20-11-17(23)22-9-1-2-14(12-22)18(24)21-16-7-8-16/h3-6,14,16,20H,1-2,7-9,11-12H2,(H,21,24)/t14-/m0/s1.
What are the key properties of (3S)-1-[2-(4-cyanoanilino)acetyl]-N-cyclopropylpiperidine-3-carboxamide?
(3S)-1-[2-(4-cyanoanilino)acetyl]-N-cyclopropylpiperidine-3-carboxamide has a molecular weight of 326.40 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(4-cyanoanilino)acetyl]-N-cyclopropylpiperidine-3-carboxamide is sourced from PubChem (CID 94392086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).