N-[(3S)-1-[[1-[(2-cyanophenyl)methyl]pyrrol-2-yl]methyl]piperidin-3-yl]acetamide

C20H24N4O — CID 129400219

IUPACN-[(3S)-1-[[1-[(2-cyanophenyl)methyl]pyrrol-2-yl]methyl]piperidin-3-yl]acetamide
SMILESCC(=O)N[C@H]1CCCN(Cc2cccn2Cc2ccccc2C#N)C1
InChIInChI=1S/C20H24N4O/c1-16(25)22-19-8-4-10-23(14-19)15-20-9-5-11-24(20)13-18-7-3-2-6-17(18)12-21/h2-3,5-7,9,11,19H,4,8,10,13-15H2,1H3,(H,22,25)/t19-/m0/s1
InChIKeyAVFQZFFTKPCVNH-IBGZPJMESA-N
MW336.44 g/mol
LogP2.51
Rot. Bonds5

About N-[(3S)-1-[[1-[(2-cyanophenyl)methyl]pyrrol-2-yl]methyl]piperidin-3-yl]acetamide

N-[(3S)-1-[[1-[(2-cyanophenyl)methyl]pyrrol-2-yl]methyl]piperidin-3-yl]acetamide (PubChem CID 129400219) has the molecular formula C20H24N4O and a molecular weight of 336.44 g/mol. Its IUPAC name is N-[(3S)-1-[[1-[(2-cyanophenyl)methyl]pyrrol-2-yl]methyl]piperidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3S)-1-[[1-[(2-cyanophenyl)methyl]pyrrol-2-yl]methyl]piperidin-3-yl]acetamide
PubChem CID129400219
Molecular FormulaC20H24N4O
Molecular Weight336.44 g/mol
Exact Mass336.20
IUPAC NameN-[(3S)-1-[[1-[(2-cyanophenyl)methyl]pyrrol-2-yl]methyl]piperidin-3-yl]acetamide
SMILESCC(=O)N[C@H]1CCCN(Cc2cccn2Cc2ccccc2C#N)C1
InChIInChI=1S/C20H24N4O/c1-16(25)22-19-8-4-10-23(14-19)15-20-9-5-11-24(20)13-18-7-3-2-6-17(18)12-21/h2-3,5-7,9,11,19H,4,8,10,13-15H2,1H3,(H,22,25)/t19-/m0/s1
InChIKeyAVFQZFFTKPCVNH-IBGZPJMESA-N
XLogP2.51
TPSA61.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R)-4-[[1-[(2-cyanophenyl)methyl]pyrrol-2-yl]methyl]morpholine-2-carboxylate
CID 99823653
N-[(3S)-1-benzylpiperidin-3-yl]acetamide
CID 58526543
2-[[(3R)-3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile
CID 86311278
N-[1-(3-phenylpropyl)piperidin-3-yl]acetamide
CID 171328429
1-[[(3R)-1-[(2-cyanophenyl)methyl]piperidin-3-yl]methyl]-3-propan-2-ylurea
CID 95228427
N-[1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]acetamide
CID 172882645
N-[(3S)-1-[[4-(difluoromethylsulfanyl)phenyl]methyl]piperidin-3-yl]acetamide
CID 94801163
N-[[(3S)-1-[(2-cyanophenyl)methyl]piperidin-3-yl]methyl]-2-methoxyacetamide
CID 95213607
4-[(2-cyanophenyl)methyl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)piperazine-1-carboxamide
CID 123999459
2-(3-acetamidopiperidin-1-yl)-N-phenylacetamide
CID 60503649
2-[[3-[[6-(dimethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]methyl]benzonitrile
CID 172901514
tert-butyl N-[(3R)-1-[(1-methylpyrrol-2-yl)methyl]piperidin-3-yl]carbamate
CID 99834176

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[[1-[(2-cyanophenyl)methyl]pyrrol-2-yl]methyl]piperidin-3-yl]acetamide?
The IUPAC name of N-[(3S)-1-[[1-[(2-cyanophenyl)methyl]pyrrol-2-yl]methyl]piperidin-3-yl]acetamide (CID 129400219) is N-[(3S)-1-[[1-[(2-cyanophenyl)methyl]pyrrol-2-yl]methyl]piperidin-3-yl]acetamide.
What is the SMILES notation for N-[(3S)-1-[[1-[(2-cyanophenyl)methyl]pyrrol-2-yl]methyl]piperidin-3-yl]acetamide?
The canonical SMILES for N-[(3S)-1-[[1-[(2-cyanophenyl)methyl]pyrrol-2-yl]methyl]piperidin-3-yl]acetamide is CC(=O)N[C@H]1CCCN(Cc2cccn2Cc2ccccc2C#N)C1.
What is the InChIKey of N-[(3S)-1-[[1-[(2-cyanophenyl)methyl]pyrrol-2-yl]methyl]piperidin-3-yl]acetamide?
The InChIKey is AVFQZFFTKPCVNH-IBGZPJMESA-N. The full InChI is InChI=1S/C20H24N4O/c1-16(25)22-19-8-4-10-23(14-19)15-20-9-5-11-24(20)13-18-7-3-2-6-17(18)12-21/h2-3,5-7,9,11,19H,4,8,10,13-15H2,1H3,(H,22,25)/t19-/m0/s1.
What are the key properties of N-[(3S)-1-[[1-[(2-cyanophenyl)methyl]pyrrol-2-yl]methyl]piperidin-3-yl]acetamide?
N-[(3S)-1-[[1-[(2-cyanophenyl)methyl]pyrrol-2-yl]methyl]piperidin-3-yl]acetamide has a molecular weight of 336.44 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[[1-[(2-cyanophenyl)methyl]pyrrol-2-yl]methyl]piperidin-3-yl]acetamide is sourced from PubChem (CID 129400219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).