N-(1-benzylpiperidin-4-yl)-3-methyl-4-nitrobenzamide

C20H23N3O3 — CID 26691349

IUPACN-(1-benzylpiperidin-4-yl)-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)NC2CCN(Cc3ccccc3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H23N3O3/c1-15-13-17(7-8-19(15)23(25)26)20(24)21-18-9-11-22(12-10-18)14-16-5-3-2-4-6-16/h2-8,13,18H,9-12,14H2,1H3,(H,21,24)
InChIKeyVIKDROHPTRXMCS-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.30
Rot. Bonds5

About N-(1-benzylpiperidin-4-yl)-3-methyl-4-nitrobenzamide

N-(1-benzylpiperidin-4-yl)-3-methyl-4-nitrobenzamide (PubChem CID 26691349) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-3-methyl-4-nitrobenzamide
PubChem CID26691349
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC NameN-(1-benzylpiperidin-4-yl)-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)NC2CCN(Cc3ccccc3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H23N3O3/c1-15-13-17(7-8-19(15)23(25)26)20(24)21-18-9-11-22(12-10-18)14-16-5-3-2-4-6-16/h2-8,13,18H,9-12,14H2,1H3,(H,21,24)
InChIKeyVIKDROHPTRXMCS-UHFFFAOYSA-N
XLogP3.30
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.30
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'}

Analyze N-(1-benzylpiperidin-4-yl)-3-methyl-4-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1-benzylpyrrolidin-3-yl)-4-(cyclopropylamino)-3-nitrobenzamide
CID 24513186
N-(1-benzylpiperidin-4-yl)-3,4-dichlorobenzamide
CID 17250317
N-[1-[(4-methylphenyl)methyl]piperidin-4-yl]benzamide
CID 2729497
ethyl 3-[(1-benzylpiperidin-4-yl)carbamoyl]-5-nitrobenzoate
CID 46798638
N-(1-benzylpiperidin-4-yl)-2-methoxy-6-nitrobenzamide
CID 21102223
N-(1-benzylpyrrolidin-3-yl)-3,4-dichloro-5-nitrobenzamide
CID 122176797
N-(4-aminocyclohexyl)-3-methyl-4-nitrobenzamide;hydrochloride
CID 119476972
N-(1-benzylpiperidin-4-yl)-4-bromobenzamide
CID 1103952
3-benzamido-4-methyl-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]benzamide
CID 55844142
N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-4-nitrobenzamide
CID 55753843
N-(1-benzylpiperidin-4-yl)-4-propan-2-ylbenzamide
CID 26681867
N-(1-benzylpiperidin-4-yl)-4-methoxybenzamide
CID 799331

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-3-methyl-4-nitrobenzamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-3-methyl-4-nitrobenzamide (CID 26691349) is N-(1-benzylpiperidin-4-yl)-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-3-methyl-4-nitrobenzamide is Cc1cc(C(=O)NC2CCN(Cc3ccccc3)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-3-methyl-4-nitrobenzamide?
The InChIKey is VIKDROHPTRXMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-15-13-17(7-8-19(15)23(25)26)20(24)21-18-9-11-22(12-10-18)14-16-5-3-2-4-6-16/h2-8,13,18H,9-12,14H2,1H3,(H,21,24).
What are the key properties of N-(1-benzylpiperidin-4-yl)-3-methyl-4-nitrobenzamide?
N-(1-benzylpiperidin-4-yl)-3-methyl-4-nitrobenzamide has a molecular weight of 353.42 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 26691349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).