N-benzyl-5-[(2-chloro-4-nitrobenzoyl)amino]-2-piperidin-1-ylbenzamide

C26H25ClN4O4 — CID 42756992

IUPACN-benzyl-5-[(2-chloro-4-nitrobenzoyl)amino]-2-piperidin-1-ylbenzamide
SMILESO=C(Nc1ccc(N2CCCCC2)c(C(=O)NCc2ccccc2)c1)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C26H25ClN4O4/c27-23-16-20(31(34)35)10-11-21(23)26(33)29-19-9-12-24(30-13-5-2-6-14-30)22(15-19)25(32)28-17-18-7-3-1-4-8-18/h1,3-4,7-12,15-16H,2,5-6,13-14,17H2,(H,28,32)(H,29,33)
InChIKeyNNKCLMMURQQSAM-UHFFFAOYSA-N
MW492.96 g/mol
LogP5.42
Rot. Bonds7

About N-benzyl-5-[(2-chloro-4-nitrobenzoyl)amino]-2-piperidin-1-ylbenzamide

N-benzyl-5-[(2-chloro-4-nitrobenzoyl)amino]-2-piperidin-1-ylbenzamide (PubChem CID 42756992) has the molecular formula C26H25ClN4O4 and a molecular weight of 492.96 g/mol. Its IUPAC name is N-benzyl-5-[(2-chloro-4-nitrobenzoyl)amino]-2-piperidin-1-ylbenzamide.

Molecular Properties

Compound NameN-benzyl-5-[(2-chloro-4-nitrobenzoyl)amino]-2-piperidin-1-ylbenzamide
PubChem CID42756992
Molecular FormulaC26H25ClN4O4
Molecular Weight492.96 g/mol
Exact Mass492.16
IUPAC NameN-benzyl-5-[(2-chloro-4-nitrobenzoyl)amino]-2-piperidin-1-ylbenzamide
SMILESO=C(Nc1ccc(N2CCCCC2)c(C(=O)NCc2ccccc2)c1)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C26H25ClN4O4/c27-23-16-20(31(34)35)10-11-21(23)26(33)29-19-9-12-24(30-13-5-2-6-14-30)22(15-19)25(32)28-17-18-7-3-1-4-8-18/h1,3-4,7-12,15-16H,2,5-6,13-14,17H2,(H,28,32)(H,29,33)
InChIKeyNNKCLMMURQQSAM-UHFFFAOYSA-N
XLogP5.42
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.96
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

2-(4-benzylpiperazin-1-yl)-5-[(2-chloro-4-nitrobenzoyl)amino]-N-cyclohexylbenzamide
CID 4238779
5-[(2-chloro-4-nitrobenzoyl)amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 42762519
2-(4-benzylpiperidin-1-yl)-5-[(2-chloro-4-nitrobenzoyl)amino]-N-(oxolan-2-ylmethyl)benzamide
CID 42757263
N-[3-(benzylcarbamoyl)-4-piperidin-1-ylphenyl]naphthalene-1-carboxamide
CID 42756994
N-benzyl-5-[(3-chlorobenzoyl)amino]-2-piperidin-1-ylbenzamide
CID 1065996
methyl 2-chloro-5-[(5-nitro-2-piperidin-1-ylbenzoyl)amino]benzoate
CID 34267022
N-benzyl-5-[(4-phenylbenzoyl)amino]-2-piperidin-1-ylbenzamide
CID 3443587
N-benzyl-5-[(2,3-dichlorophenyl)carbamoylamino]-2-piperidin-1-ylbenzamide
CID 42661807
5-[(3-nitrobenzoyl)amino]-2-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide
CID 1055034
N-[(3-fluorophenyl)methyl]-5-nitro-2-piperidin-1-ylbenzamide
CID 55595706
N-(3-chloro-4-piperidin-1-ylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 22781776
5-[(2-chloro-4-nitrobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-methoxypropyl)benzamide
CID 5109465

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-[(2-chloro-4-nitrobenzoyl)amino]-2-piperidin-1-ylbenzamide?
The IUPAC name of N-benzyl-5-[(2-chloro-4-nitrobenzoyl)amino]-2-piperidin-1-ylbenzamide (CID 42756992) is N-benzyl-5-[(2-chloro-4-nitrobenzoyl)amino]-2-piperidin-1-ylbenzamide.
What is the SMILES notation for N-benzyl-5-[(2-chloro-4-nitrobenzoyl)amino]-2-piperidin-1-ylbenzamide?
The canonical SMILES for N-benzyl-5-[(2-chloro-4-nitrobenzoyl)amino]-2-piperidin-1-ylbenzamide is O=C(Nc1ccc(N2CCCCC2)c(C(=O)NCc2ccccc2)c1)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of N-benzyl-5-[(2-chloro-4-nitrobenzoyl)amino]-2-piperidin-1-ylbenzamide?
The InChIKey is NNKCLMMURQQSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O4/c27-23-16-20(31(34)35)10-11-21(23)26(33)29-19-9-12-24(30-13-5-2-6-14-30)22(15-19)25(32)28-17-18-7-3-1-4-8-18/h1,3-4,7-12,15-16H,2,5-6,13-14,17H2,(H,28,32)(H,29,33).
What are the key properties of N-benzyl-5-[(2-chloro-4-nitrobenzoyl)amino]-2-piperidin-1-ylbenzamide?
N-benzyl-5-[(2-chloro-4-nitrobenzoyl)amino]-2-piperidin-1-ylbenzamide has a molecular weight of 492.96 g/mol, XLogP of 5.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-[(2-chloro-4-nitrobenzoyl)amino]-2-piperidin-1-ylbenzamide is sourced from PubChem (CID 42756992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).