(2S)-N-(3-chloro-4-cyanophenyl)-2-[methyl-[[(3R)-1-methylpiperidin-3-yl]methyl]amino]propanamide

C18H25ClN4O — CID 95344481

IUPAC(2S)-N-(3-chloro-4-cyanophenyl)-2-[methyl-[[(3R)-1-methylpiperidin-3-yl]methyl]amino]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(C#N)c(Cl)c1)N(C)C[C@@H]1CCCN(C)C1
InChIInChI=1S/C18H25ClN4O/c1-13(23(3)12-14-5-4-8-22(2)11-14)18(24)21-16-7-6-15(10-20)17(19)9-16/h6-7,9,13-14H,4-5,8,11-12H2,1-3H3,(H,21,24)/t13-,14+/m0/s1
InChIKeyPMUZYQWUEJTQFV-UONOGXRCSA-N
MW348.88 g/mol
LogP2.81
Rot. Bonds5

About (2S)-N-(3-chloro-4-cyanophenyl)-2-[methyl-[[(3R)-1-methylpiperidin-3-yl]methyl]amino]propanamide

(2S)-N-(3-chloro-4-cyanophenyl)-2-[methyl-[[(3R)-1-methylpiperidin-3-yl]methyl]amino]propanamide (PubChem CID 95344481) has the molecular formula C18H25ClN4O and a molecular weight of 348.88 g/mol. Its IUPAC name is (2S)-N-(3-chloro-4-cyanophenyl)-2-[methyl-[[(3R)-1-methylpiperidin-3-yl]methyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-(3-chloro-4-cyanophenyl)-2-[methyl-[[(3R)-1-methylpiperidin-3-yl]methyl]amino]propanamide
PubChem CID95344481
Molecular FormulaC18H25ClN4O
Molecular Weight348.88 g/mol
Exact Mass348.17
IUPAC Name(2S)-N-(3-chloro-4-cyanophenyl)-2-[methyl-[[(3R)-1-methylpiperidin-3-yl]methyl]amino]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(C#N)c(Cl)c1)N(C)C[C@@H]1CCCN(C)C1
InChIInChI=1S/C18H25ClN4O/c1-13(23(3)12-14-5-4-8-22(2)11-14)18(24)21-16-7-6-15(10-20)17(19)9-16/h6-7,9,13-14H,4-5,8,11-12H2,1-3H3,(H,21,24)/t13-,14+/m0/s1
InChIKeyPMUZYQWUEJTQFV-UONOGXRCSA-N
XLogP2.81
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.88
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-N-(3-chloro-4-cyanophenyl)-2-[methyl-[[(3R)-1-methylpiperidin-3-yl]methyl]amino]propanamide with MolForge

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Related Compounds

N-(3-chloro-4-cyanophenyl)-2-[(2-hydroxycyclopentyl)methyl-methylamino]propanamide
CID 109398109
(2S)-N-(5-chloro-2-methylphenyl)-2-[methyl-[[(3R)-1-methylpiperidin-3-yl]methyl]amino]propanamide
CID 95349122
(2R)-2-[methyl-[[(3R)-1-methylpiperidin-3-yl]methyl]amino]-N-(2-propan-2-ylphenyl)propanamide
CID 95630574
N-(3-chloro-4-cyanophenyl)-3-ethylpiperidine-1-carboxamide
CID 47197599
(2S)-N-(3-chloro-4-cyanophenyl)-2-(cyclopropylmethylamino)propanamide
CID 67012255
N-(3-chloro-4-cyanophenyl)-2-[2-(2-chlorophenoxy)ethyl-methylamino]propanamide
CID 24507757
N-(2-cyanophenyl)-2-[cyclobutylmethyl(methyl)amino]propanamide
CID 62860786
N-(3-chloro-4-cyanophenyl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]propanamide
CID 111114068
N-(3-chloro-4-cyanophenyl)-2-hydroxy-3-pyrrolidin-1-ylpropanamide
CID 155350792
N-(3-chloro-4-cyanophenyl)-3-methylpiperidine-1-carboxamide
CID 47197271
(2S)-N-(3-chloro-4-cyanophenyl)-2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]propanamide
CID 9460940
ethyl (3R)-1-[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate
CID 9444799

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-chloro-4-cyanophenyl)-2-[methyl-[[(3R)-1-methylpiperidin-3-yl]methyl]amino]propanamide?
The IUPAC name of (2S)-N-(3-chloro-4-cyanophenyl)-2-[methyl-[[(3R)-1-methylpiperidin-3-yl]methyl]amino]propanamide (CID 95344481) is (2S)-N-(3-chloro-4-cyanophenyl)-2-[methyl-[[(3R)-1-methylpiperidin-3-yl]methyl]amino]propanamide.
What is the SMILES notation for (2S)-N-(3-chloro-4-cyanophenyl)-2-[methyl-[[(3R)-1-methylpiperidin-3-yl]methyl]amino]propanamide?
The canonical SMILES for (2S)-N-(3-chloro-4-cyanophenyl)-2-[methyl-[[(3R)-1-methylpiperidin-3-yl]methyl]amino]propanamide is C[C@@H](C(=O)Nc1ccc(C#N)c(Cl)c1)N(C)C[C@@H]1CCCN(C)C1.
What is the InChIKey of (2S)-N-(3-chloro-4-cyanophenyl)-2-[methyl-[[(3R)-1-methylpiperidin-3-yl]methyl]amino]propanamide?
The InChIKey is PMUZYQWUEJTQFV-UONOGXRCSA-N. The full InChI is InChI=1S/C18H25ClN4O/c1-13(23(3)12-14-5-4-8-22(2)11-14)18(24)21-16-7-6-15(10-20)17(19)9-16/h6-7,9,13-14H,4-5,8,11-12H2,1-3H3,(H,21,24)/t13-,14+/m0/s1.
What are the key properties of (2S)-N-(3-chloro-4-cyanophenyl)-2-[methyl-[[(3R)-1-methylpiperidin-3-yl]methyl]amino]propanamide?
(2S)-N-(3-chloro-4-cyanophenyl)-2-[methyl-[[(3R)-1-methylpiperidin-3-yl]methyl]amino]propanamide has a molecular weight of 348.88 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-chloro-4-cyanophenyl)-2-[methyl-[[(3R)-1-methylpiperidin-3-yl]methyl]amino]propanamide is sourced from PubChem (CID 95344481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).