(2S)-N-(2-chloro-4-nitrophenyl)-2-[(3R)-3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]propanamide

C19H24ClN5O3 — CID 97066675

IUPAC(2S)-N-(2-chloro-4-nitrophenyl)-2-[(3R)-3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)N1CCC[C@H](Cc2nccn2C)C1
InChIInChI=1S/C19H24ClN5O3/c1-13(19(26)22-17-6-5-15(25(27)28)11-16(17)20)24-8-3-4-14(12-24)10-18-21-7-9-23(18)2/h5-7,9,11,13-14H,3-4,8,10,12H2,1-2H3,(H,22,26)/t13-,14+/m0/s1
InChIKeyPZMRRKWELFZTSM-UONOGXRCSA-N
MW405.89 g/mol
LogP3.26
Rot. Bonds6

About (2S)-N-(2-chloro-4-nitrophenyl)-2-[(3R)-3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]propanamide

(2S)-N-(2-chloro-4-nitrophenyl)-2-[(3R)-3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]propanamide (PubChem CID 97066675) has the molecular formula C19H24ClN5O3 and a molecular weight of 405.89 g/mol. Its IUPAC name is (2S)-N-(2-chloro-4-nitrophenyl)-2-[(3R)-3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(2-chloro-4-nitrophenyl)-2-[(3R)-3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]propanamide
PubChem CID97066675
Molecular FormulaC19H24ClN5O3
Molecular Weight405.89 g/mol
Exact Mass405.16
IUPAC Name(2S)-N-(2-chloro-4-nitrophenyl)-2-[(3R)-3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)N1CCC[C@H](Cc2nccn2C)C1
InChIInChI=1S/C19H24ClN5O3/c1-13(19(26)22-17-6-5-15(25(27)28)11-16(17)20)24-8-3-4-14(12-24)10-18-21-7-9-23(18)2/h5-7,9,11,13-14H,3-4,8,10,12H2,1-2H3,(H,22,26)/t13-,14+/m0/s1
InChIKeyPZMRRKWELFZTSM-UONOGXRCSA-N
XLogP3.26
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.89
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-chloro-4-nitrophenyl)-2-(4-hydroxypiperidin-1-yl)propanamide
CID 46801980
(3S)-3-[(1-methylimidazol-2-yl)methyl]-N-(4-nitrophenyl)piperidine-1-carboxamide
CID 124588257
N-(2-chloro-4-nitrophenyl)-2-methylpropanamide
CID 3512908
(2S)-N-(2-chloro-4-nitrophenyl)-2-(1-methylimidazol-2-yl)sulfanyl-2-phenylacetamide
CID 40529153
N-(2-chloro-4-nitrophenyl)-2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]propanamide
CID 55601018
ethyl (3R)-1-[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate
CID 8532160
N-(2-chloro-4-nitrophenyl)-2-[cyclohexyl(methyl)amino]propanamide
CID 3400010
(2R)-N-(2-chloro-4-nitrophenyl)-2-(1-propan-2-ylimidazol-2-yl)sulfanylpropanamide
CID 40795462
methyl 5-[(1R)-1-[(3R)-3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]ethyl]furan-2-carboxylate
CID 99780817
N-(2-chloro-4-nitrophenyl)-2-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]propanamide
CID 55470406
methyl 5-[(1S)-1-[(3R)-3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]ethyl]furan-2-carboxylate
CID 99780816
2-amino-N-(2-chloro-4-nitrophenyl)propanamide
CID 43218156

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-chloro-4-nitrophenyl)-2-[(3R)-3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]propanamide?
The IUPAC name of (2S)-N-(2-chloro-4-nitrophenyl)-2-[(3R)-3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]propanamide (CID 97066675) is (2S)-N-(2-chloro-4-nitrophenyl)-2-[(3R)-3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]propanamide.
What is the SMILES notation for (2S)-N-(2-chloro-4-nitrophenyl)-2-[(3R)-3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]propanamide?
The canonical SMILES for (2S)-N-(2-chloro-4-nitrophenyl)-2-[(3R)-3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]propanamide is C[C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)N1CCC[C@H](Cc2nccn2C)C1.
What is the InChIKey of (2S)-N-(2-chloro-4-nitrophenyl)-2-[(3R)-3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]propanamide?
The InChIKey is PZMRRKWELFZTSM-UONOGXRCSA-N. The full InChI is InChI=1S/C19H24ClN5O3/c1-13(19(26)22-17-6-5-15(25(27)28)11-16(17)20)24-8-3-4-14(12-24)10-18-21-7-9-23(18)2/h5-7,9,11,13-14H,3-4,8,10,12H2,1-2H3,(H,22,26)/t13-,14+/m0/s1.
What are the key properties of (2S)-N-(2-chloro-4-nitrophenyl)-2-[(3R)-3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]propanamide?
(2S)-N-(2-chloro-4-nitrophenyl)-2-[(3R)-3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]propanamide has a molecular weight of 405.89 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-chloro-4-nitrophenyl)-2-[(3R)-3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]propanamide is sourced from PubChem (CID 97066675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).