(4-chlorophenyl)-[1-[2-[(4-nitrophenyl)methylamino]ethyl]piperidin-4-yl]methanone

C21H24ClN3O3 — CID 22322316

IUPAC(4-chlorophenyl)-[1-[2-[(4-nitrophenyl)methylamino]ethyl]piperidin-4-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)C1CCN(CCNCc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C21H24ClN3O3/c22-19-5-3-17(4-6-19)21(26)18-9-12-24(13-10-18)14-11-23-15-16-1-7-20(8-2-16)25(27)28/h1-8,18,23H,9-15H2
InChIKeySNSLWGMYHQXIKB-UHFFFAOYSA-N
MW401.89 g/mol
LogP3.93
Rot. Bonds8

About (4-chlorophenyl)-[1-[2-[(4-nitrophenyl)methylamino]ethyl]piperidin-4-yl]methanone

(4-chlorophenyl)-[1-[2-[(4-nitrophenyl)methylamino]ethyl]piperidin-4-yl]methanone (PubChem CID 22322316) has the molecular formula C21H24ClN3O3 and a molecular weight of 401.89 g/mol. Its IUPAC name is (4-chlorophenyl)-[1-[2-[(4-nitrophenyl)methylamino]ethyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[1-[2-[(4-nitrophenyl)methylamino]ethyl]piperidin-4-yl]methanone
PubChem CID22322316
Molecular FormulaC21H24ClN3O3
Molecular Weight401.89 g/mol
Exact Mass401.15
IUPAC Name(4-chlorophenyl)-[1-[2-[(4-nitrophenyl)methylamino]ethyl]piperidin-4-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)C1CCN(CCNCc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C21H24ClN3O3/c22-19-5-3-17(4-6-19)21(26)18-9-12-24(13-10-18)14-11-23-15-16-1-7-20(8-2-16)25(27)28/h1-8,18,23H,9-15H2
InChIKeySNSLWGMYHQXIKB-UHFFFAOYSA-N
XLogP3.93
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.89
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[4-(4-chlorobenzoyl)piperidin-1-yl]ethyl]-4-nitrobenzamide
CID 22322246
[1-(2-amino-1,1-dideuterioethyl)piperidin-4-yl]-(4-nitrophenyl)methanone
CID 10516798
N-[(4-chlorophenyl)methyl]-1-(4-nitrobenzoyl)piperidine-4-carboxamide
CID 1301555
N-[2-[4-(4-chlorobenzoyl)piperidin-1-yl]ethyl]-N-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide
CID 139801554
2-(4-chlorophenyl)-N-[(4-nitrophenyl)methyl]ethanamine;hydrochloride
CID 17208597
N-[2-[4-(4-chlorobenzoyl)piperidin-1-yl]ethyl]cyclohexanecarboxamide
CID 22322231
N-[(4-chlorophenyl)methyl]-2-piperidin-1-ylethanamine
CID 60684360
[4-[[3-(4-cyclohexylpiperazin-1-yl)propylamino]methyl]phenyl]-(4-nitrophenyl)methanone
CID 71619133
4-[(2-pyrrolidin-1-ylethylamino)methyl]benzoic acid
CID 55097521
3-[(4-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 28654790
azepan-1-yl-[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]methanone
CID 55828744
N-benzyl-1-[(4-nitrophenyl)methyl]piperidine-4-carboxamide
CID 26653391

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[1-[2-[(4-nitrophenyl)methylamino]ethyl]piperidin-4-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[1-[2-[(4-nitrophenyl)methylamino]ethyl]piperidin-4-yl]methanone (CID 22322316) is (4-chlorophenyl)-[1-[2-[(4-nitrophenyl)methylamino]ethyl]piperidin-4-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[1-[2-[(4-nitrophenyl)methylamino]ethyl]piperidin-4-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[1-[2-[(4-nitrophenyl)methylamino]ethyl]piperidin-4-yl]methanone is O=C(c1ccc(Cl)cc1)C1CCN(CCNCc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of (4-chlorophenyl)-[1-[2-[(4-nitrophenyl)methylamino]ethyl]piperidin-4-yl]methanone?
The InChIKey is SNSLWGMYHQXIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O3/c22-19-5-3-17(4-6-19)21(26)18-9-12-24(13-10-18)14-11-23-15-16-1-7-20(8-2-16)25(27)28/h1-8,18,23H,9-15H2.
What are the key properties of (4-chlorophenyl)-[1-[2-[(4-nitrophenyl)methylamino]ethyl]piperidin-4-yl]methanone?
(4-chlorophenyl)-[1-[2-[(4-nitrophenyl)methylamino]ethyl]piperidin-4-yl]methanone has a molecular weight of 401.89 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[1-[2-[(4-nitrophenyl)methylamino]ethyl]piperidin-4-yl]methanone is sourced from PubChem (CID 22322316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).