N-benzyl-1-[(4-nitrophenyl)methyl]piperidine-4-carboxamide

C20H23N3O3 — CID 26653391

IUPACN-benzyl-1-[(4-nitrophenyl)methyl]piperidine-4-carboxamide
SMILESO=C(NCc1ccccc1)C1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C20H23N3O3/c24-20(21-14-16-4-2-1-3-5-16)18-10-12-22(13-11-18)15-17-6-8-19(9-7-17)23(25)26/h1-9,18H,10-15H2,(H,21,24)
InChIKeyNDVJDGWXQKQUJW-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.12
Rot. Bonds6

About N-benzyl-1-[(4-nitrophenyl)methyl]piperidine-4-carboxamide

N-benzyl-1-[(4-nitrophenyl)methyl]piperidine-4-carboxamide (PubChem CID 26653391) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is N-benzyl-1-[(4-nitrophenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-[(4-nitrophenyl)methyl]piperidine-4-carboxamide
PubChem CID26653391
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC NameN-benzyl-1-[(4-nitrophenyl)methyl]piperidine-4-carboxamide
SMILESO=C(NCc1ccccc1)C1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C20H23N3O3/c24-20(21-14-16-4-2-1-3-5-16)18-10-12-22(13-11-18)15-17-6-8-19(9-7-17)23(25)26/h1-9,18H,10-15H2,(H,21,24)
InChIKeyNDVJDGWXQKQUJW-UHFFFAOYSA-N
XLogP3.12
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.12
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-[(4-nitrophenyl)methyl]-N-phenylpiperidine-4-carboxamide
CID 9134208
N-[(4-nitrophenyl)methyl]cyclopropanecarboxamide
CID 61062523
N-benzyl-1-[(2-methoxy-5-nitrophenyl)methyl]piperidine-4-carboxamide
CID 27106961
methyl 4-[[4-(benzylcarbamoyl)piperidin-1-yl]methyl]benzoate
CID 27107110
N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 46579766
1-benzyl-N-[[4-(ethylcarbamoyl)phenyl]methyl]piperidine-4-carboxamide
CID 136579023
1-benzyl-N-[(4-morpholin-4-ylphenyl)methyl]piperidine-4-carboxamide
CID 46774277
1-benzyl-N-[(6-chloro-3-pyridinyl)methyl]piperidine-4-carboxamide
CID 136579030
N-[(4-chlorophenyl)methyl]-1-(4-nitrobenzoyl)piperidine-4-carboxamide
CID 1301555
1-benzyl-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 3404052
N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 55728023
N-benzyl-1-(5-nitrofuran-2-carbonyl)piperidine-4-carboxamide
CID 33097638

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[(4-nitrophenyl)methyl]piperidine-4-carboxamide?
The IUPAC name of N-benzyl-1-[(4-nitrophenyl)methyl]piperidine-4-carboxamide (CID 26653391) is N-benzyl-1-[(4-nitrophenyl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for N-benzyl-1-[(4-nitrophenyl)methyl]piperidine-4-carboxamide?
The canonical SMILES for N-benzyl-1-[(4-nitrophenyl)methyl]piperidine-4-carboxamide is O=C(NCc1ccccc1)C1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of N-benzyl-1-[(4-nitrophenyl)methyl]piperidine-4-carboxamide?
The InChIKey is NDVJDGWXQKQUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c24-20(21-14-16-4-2-1-3-5-16)18-10-12-22(13-11-18)15-17-6-8-19(9-7-17)23(25)26/h1-9,18H,10-15H2,(H,21,24).
What are the key properties of N-benzyl-1-[(4-nitrophenyl)methyl]piperidine-4-carboxamide?
N-benzyl-1-[(4-nitrophenyl)methyl]piperidine-4-carboxamide has a molecular weight of 353.42 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[(4-nitrophenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 26653391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).