(2-chloro-4-nitrophenyl)-[(3S)-3-(3,5-dimethoxyanilino)piperidin-1-yl]methanone

C20H22ClN3O5 — CID 96999797

IUPAC(2-chloro-4-nitrophenyl)-[(3S)-3-(3,5-dimethoxyanilino)piperidin-1-yl]methanone
SMILESCOc1cc(N[C@H]2CCCN(C(=O)c3ccc([N+](=O)[O-])cc3Cl)C2)cc(OC)c1
InChIInChI=1S/C20H22ClN3O5/c1-28-16-8-14(9-17(11-16)29-2)22-13-4-3-7-23(12-13)20(25)18-6-5-15(24(26)27)10-19(18)21/h5-6,8-11,13,22H,3-4,7,12H2,1-2H3/t13-/m0/s1
InChIKeyLXPAKROAXNCAJQ-ZDUSSCGKSA-N
MW419.87 g/mol
LogP3.98
Rot. Bonds6

About (2-chloro-4-nitrophenyl)-[(3S)-3-(3,5-dimethoxyanilino)piperidin-1-yl]methanone

(2-chloro-4-nitrophenyl)-[(3S)-3-(3,5-dimethoxyanilino)piperidin-1-yl]methanone (PubChem CID 96999797) has the molecular formula C20H22ClN3O5 and a molecular weight of 419.87 g/mol. Its IUPAC name is (2-chloro-4-nitrophenyl)-[(3S)-3-(3,5-dimethoxyanilino)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-4-nitrophenyl)-[(3S)-3-(3,5-dimethoxyanilino)piperidin-1-yl]methanone
PubChem CID96999797
Molecular FormulaC20H22ClN3O5
Molecular Weight419.87 g/mol
Exact Mass419.12
IUPAC Name(2-chloro-4-nitrophenyl)-[(3S)-3-(3,5-dimethoxyanilino)piperidin-1-yl]methanone
SMILESCOc1cc(N[C@H]2CCCN(C(=O)c3ccc([N+](=O)[O-])cc3Cl)C2)cc(OC)c1
InChIInChI=1S/C20H22ClN3O5/c1-28-16-8-14(9-17(11-16)29-2)22-13-4-3-7-23(12-13)20(25)18-6-5-15(24(26)27)10-19(18)21/h5-6,8-11,13,22H,3-4,7,12H2,1-2H3/t13-/m0/s1
InChIKeyLXPAKROAXNCAJQ-ZDUSSCGKSA-N
XLogP3.98
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.87
LogP ≤ 53.98
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

(2-chloro-4-nitrophenyl)-(3-methylpiperidin-1-yl)methanone
CID 3605259
(3-aminopiperidin-1-yl)-(2-chloro-4-nitrophenyl)methanone;hydrochloride
CID 119378331
(2-chloro-4-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119395857
(2-chloro-4-nitrophenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 62642294
(3R)-N-(2-chlorophenyl)-3-(3,5-dimethoxyanilino)piperidine-1-carboxamide
CID 96542823
N-butyl-1-(2-chloro-4-nitrobenzoyl)piperidine-3-carboxamide
CID 49407220
(2-fluoro-4-nitrophenyl)-[3-(methylamino)piperidin-1-yl]methanone
CID 62535777
[(3S)-3-(3,5-dimethoxyanilino)piperidin-1-yl]-(1,2-oxazol-3-yl)methanone
CID 124568909
3-[3-(3,5-dimethoxyanilino)piperidin-1-yl]-2,2-dimethyl-3-oxopropanenitrile
CID 71848941
[3-(methylamino)piperidin-1-yl]-(2-methyl-5-nitrophenyl)methanone
CID 62534652
(3S)-1-(2-chlorobenzoyl)-N-(3,5-dimethoxyphenyl)piperidine-3-carboxamide
CID 94082311
[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]-cyclopentylmethanone
CID 38390813

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-nitrophenyl)-[(3S)-3-(3,5-dimethoxyanilino)piperidin-1-yl]methanone?
The IUPAC name of (2-chloro-4-nitrophenyl)-[(3S)-3-(3,5-dimethoxyanilino)piperidin-1-yl]methanone (CID 96999797) is (2-chloro-4-nitrophenyl)-[(3S)-3-(3,5-dimethoxyanilino)piperidin-1-yl]methanone.
What is the SMILES notation for (2-chloro-4-nitrophenyl)-[(3S)-3-(3,5-dimethoxyanilino)piperidin-1-yl]methanone?
The canonical SMILES for (2-chloro-4-nitrophenyl)-[(3S)-3-(3,5-dimethoxyanilino)piperidin-1-yl]methanone is COc1cc(N[C@H]2CCCN(C(=O)c3ccc([N+](=O)[O-])cc3Cl)C2)cc(OC)c1.
What is the InChIKey of (2-chloro-4-nitrophenyl)-[(3S)-3-(3,5-dimethoxyanilino)piperidin-1-yl]methanone?
The InChIKey is LXPAKROAXNCAJQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H22ClN3O5/c1-28-16-8-14(9-17(11-16)29-2)22-13-4-3-7-23(12-13)20(25)18-6-5-15(24(26)27)10-19(18)21/h5-6,8-11,13,22H,3-4,7,12H2,1-2H3/t13-/m0/s1.
What are the key properties of (2-chloro-4-nitrophenyl)-[(3S)-3-(3,5-dimethoxyanilino)piperidin-1-yl]methanone?
(2-chloro-4-nitrophenyl)-[(3S)-3-(3,5-dimethoxyanilino)piperidin-1-yl]methanone has a molecular weight of 419.87 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-nitrophenyl)-[(3S)-3-(3,5-dimethoxyanilino)piperidin-1-yl]methanone is sourced from PubChem (CID 96999797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).