N-[(4-chlorophenyl)methyl]-1-(4-nitrobenzoyl)piperidine-4-carboxamide

C20H20ClN3O4 — CID 1301555

IUPACN-[(4-chlorophenyl)methyl]-1-(4-nitrobenzoyl)piperidine-4-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)C1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C20H20ClN3O4/c21-17-5-1-14(2-6-17)13-22-19(25)15-9-11-23(12-10-15)20(26)16-3-7-18(8-4-16)24(27)28/h1-8,15H,9-13H2,(H,22,25)
InChIKeyPCAIINKYNOONFO-UHFFFAOYSA-N
MW401.85 g/mol
LogP3.42
Rot. Bonds5

About N-[(4-chlorophenyl)methyl]-1-(4-nitrobenzoyl)piperidine-4-carboxamide

N-[(4-chlorophenyl)methyl]-1-(4-nitrobenzoyl)piperidine-4-carboxamide (PubChem CID 1301555) has the molecular formula C20H20ClN3O4 and a molecular weight of 401.85 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-1-(4-nitrobenzoyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-1-(4-nitrobenzoyl)piperidine-4-carboxamide
PubChem CID1301555
Molecular FormulaC20H20ClN3O4
Molecular Weight401.85 g/mol
Exact Mass401.11
IUPAC NameN-[(4-chlorophenyl)methyl]-1-(4-nitrobenzoyl)piperidine-4-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)C1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C20H20ClN3O4/c21-17-5-1-14(2-6-17)13-22-19(25)15-9-11-23(12-10-15)20(26)16-3-7-18(8-4-16)24(27)28/h1-8,15H,9-13H2,(H,22,25)
InChIKeyPCAIINKYNOONFO-UHFFFAOYSA-N
XLogP3.42
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-(5-chloro-2-methoxybenzoyl)-N-[(4-nitrophenyl)methyl]piperidine-4-carboxamide
CID 55899749
4-nitro-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]benzamide
CID 32627467
N-[(4-nitrophenyl)methyl]cyclopropanecarboxamide
CID 61062523
N-(2,4-dichlorophenyl)-1-(4-nitrobenzoyl)piperidine-4-carboxamide
CID 126058566
(4-chlorophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methanone
CID 43065648
N-benzyl-1-[(4-nitrophenyl)methyl]piperidine-4-carboxamide
CID 26653391
1-(4-chlorobenzoyl)-N-(3-nitrophenyl)piperidine-4-carboxamide
CID 9411138
(3R)-1-(4-chlorobenzoyl)-N-[(4-chlorophenyl)methyl]piperidine-3-carboxamide
CID 8713114
1-(4-chlorobenzoyl)-N-[(2-chlorophenyl)methyl]piperidine-4-carboxamide
CID 9165314
N-(3-methoxypropyl)-1-(4-nitrobenzoyl)piperidine-4-carboxamide
CID 125145382
N-[[4-(piperidine-1-carbonyl)phenyl]methyl]cyclopentanecarboxamide
CID 18119554
N-[(4-chlorophenyl)methyl]-1-(2-fluorobenzoyl)piperidine-4-carboxamide
CID 17019078

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-1-(4-nitrobenzoyl)piperidine-4-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-1-(4-nitrobenzoyl)piperidine-4-carboxamide (CID 1301555) is N-[(4-chlorophenyl)methyl]-1-(4-nitrobenzoyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-1-(4-nitrobenzoyl)piperidine-4-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-1-(4-nitrobenzoyl)piperidine-4-carboxamide is O=C(NCc1ccc(Cl)cc1)C1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-1-(4-nitrobenzoyl)piperidine-4-carboxamide?
The InChIKey is PCAIINKYNOONFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O4/c21-17-5-1-14(2-6-17)13-22-19(25)15-9-11-23(12-10-15)20(26)16-3-7-18(8-4-16)24(27)28/h1-8,15H,9-13H2,(H,22,25).
What are the key properties of N-[(4-chlorophenyl)methyl]-1-(4-nitrobenzoyl)piperidine-4-carboxamide?
N-[(4-chlorophenyl)methyl]-1-(4-nitrobenzoyl)piperidine-4-carboxamide has a molecular weight of 401.85 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-1-(4-nitrobenzoyl)piperidine-4-carboxamide is sourced from PubChem (CID 1301555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).