1-[4-[(2-chlorophenyl)methylamino]-3-nitrobenzoyl]-N-methylpiperidine-4-carboxamide

C21H23ClN4O4 — CID 55469029

IUPAC1-[4-[(2-chlorophenyl)methylamino]-3-nitrobenzoyl]-N-methylpiperidine-4-carboxamide
SMILESCNC(=O)C1CCN(C(=O)c2ccc(NCc3ccccc3Cl)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C21H23ClN4O4/c1-23-20(27)14-8-10-25(11-9-14)21(28)15-6-7-18(19(12-15)26(29)30)24-13-16-4-2-3-5-17(16)22/h2-7,12,14,24H,8-11,13H2,1H3,(H,23,27)
InChIKeyFJXDXGJIEUNERO-UHFFFAOYSA-N
MW430.89 g/mol
LogP3.46
Rot. Bonds6

About 1-[4-[(2-chlorophenyl)methylamino]-3-nitrobenzoyl]-N-methylpiperidine-4-carboxamide

1-[4-[(2-chlorophenyl)methylamino]-3-nitrobenzoyl]-N-methylpiperidine-4-carboxamide (PubChem CID 55469029) has the molecular formula C21H23ClN4O4 and a molecular weight of 430.89 g/mol. Its IUPAC name is 1-[4-[(2-chlorophenyl)methylamino]-3-nitrobenzoyl]-N-methylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-[(2-chlorophenyl)methylamino]-3-nitrobenzoyl]-N-methylpiperidine-4-carboxamide
PubChem CID55469029
Molecular FormulaC21H23ClN4O4
Molecular Weight430.89 g/mol
Exact Mass430.14
IUPAC Name1-[4-[(2-chlorophenyl)methylamino]-3-nitrobenzoyl]-N-methylpiperidine-4-carboxamide
SMILESCNC(=O)C1CCN(C(=O)c2ccc(NCc3ccccc3Cl)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C21H23ClN4O4/c1-23-20(27)14-8-10-25(11-9-14)21(28)15-6-7-18(19(12-15)26(29)30)24-13-16-4-2-3-5-17(16)22/h2-7,12,14,24H,8-11,13H2,1H3,(H,23,27)
InChIKeyFJXDXGJIEUNERO-UHFFFAOYSA-N
XLogP3.46
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.89
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-[4-(2-hydroxybenzoyl)piperazin-1-yl]methanone
CID 55851230
[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 112771892
[2-(aminomethyl)pyrrolidin-1-yl]-[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]methanone
CID 119632608
[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 112790800
4-[(2-chlorophenyl)methylamino]-3-nitrobenzoate
CID 7062960
4-[(2-chlorophenyl)methylamino]-N-(1-cyclopropylethyl)-3-nitrobenzamide
CID 55385214
4-[(2-chlorophenyl)methylamino]-3-nitro-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzamide
CID 55369215
[4-(benzylamino)-3-nitrophenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119648005
[4-(ethylamino)-3-nitrophenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 60675953
N-cyclopropyl-1-[4-(2-methoxyethylamino)-3-nitrobenzoyl]piperidine-4-carboxamide
CID 55904913
4-[(2-chlorophenyl)methylamino]-N-(4-methylphenyl)-3-nitrobenzamide
CID 4676214
[4-(hydroxymethyl)piperidin-1-yl]-[4-(methylamino)-3-nitrophenyl]methanone
CID 62185375

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-chlorophenyl)methylamino]-3-nitrobenzoyl]-N-methylpiperidine-4-carboxamide?
The IUPAC name of 1-[4-[(2-chlorophenyl)methylamino]-3-nitrobenzoyl]-N-methylpiperidine-4-carboxamide (CID 55469029) is 1-[4-[(2-chlorophenyl)methylamino]-3-nitrobenzoyl]-N-methylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[4-[(2-chlorophenyl)methylamino]-3-nitrobenzoyl]-N-methylpiperidine-4-carboxamide?
The canonical SMILES for 1-[4-[(2-chlorophenyl)methylamino]-3-nitrobenzoyl]-N-methylpiperidine-4-carboxamide is CNC(=O)C1CCN(C(=O)c2ccc(NCc3ccccc3Cl)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of 1-[4-[(2-chlorophenyl)methylamino]-3-nitrobenzoyl]-N-methylpiperidine-4-carboxamide?
The InChIKey is FJXDXGJIEUNERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O4/c1-23-20(27)14-8-10-25(11-9-14)21(28)15-6-7-18(19(12-15)26(29)30)24-13-16-4-2-3-5-17(16)22/h2-7,12,14,24H,8-11,13H2,1H3,(H,23,27).
What are the key properties of 1-[4-[(2-chlorophenyl)methylamino]-3-nitrobenzoyl]-N-methylpiperidine-4-carboxamide?
1-[4-[(2-chlorophenyl)methylamino]-3-nitrobenzoyl]-N-methylpiperidine-4-carboxamide has a molecular weight of 430.89 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-chlorophenyl)methylamino]-3-nitrobenzoyl]-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 55469029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).