4-[(1-benzylpiperidin-4-yl)amino]-3-nitrobenzonitrile

C19H20N4O2 — CID 16558687

IUPAC4-[(1-benzylpiperidin-4-yl)amino]-3-nitrobenzonitrile
SMILESN#Cc1ccc(NC2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H20N4O2/c20-13-16-6-7-18(19(12-16)23(24)25)21-17-8-10-22(11-9-17)14-15-4-2-1-3-5-15/h1-7,12,17,21H,8-11,14H2
InChIKeyXWESBEUCOZXTCN-UHFFFAOYSA-N
MW336.40 g/mol
LogP3.54
Rot. Bonds5

About 4-[(1-benzylpiperidin-4-yl)amino]-3-nitrobenzonitrile

4-[(1-benzylpiperidin-4-yl)amino]-3-nitrobenzonitrile (PubChem CID 16558687) has the molecular formula C19H20N4O2 and a molecular weight of 336.40 g/mol. Its IUPAC name is 4-[(1-benzylpiperidin-4-yl)amino]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[(1-benzylpiperidin-4-yl)amino]-3-nitrobenzonitrile
PubChem CID16558687
Molecular FormulaC19H20N4O2
Molecular Weight336.40 g/mol
Exact Mass336.16
IUPAC Name4-[(1-benzylpiperidin-4-yl)amino]-3-nitrobenzonitrile
SMILESN#Cc1ccc(NC2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H20N4O2/c20-13-16-6-7-18(19(12-16)23(24)25)21-17-8-10-22(11-9-17)14-15-4-2-1-3-5-15/h1-7,12,17,21H,8-11,14H2
InChIKeyXWESBEUCOZXTCN-UHFFFAOYSA-N
XLogP3.54
TPSA82.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 53.54
H-Bond Donors ≤ 51
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'}

Analyze 4-[(1-benzylpiperidin-4-yl)amino]-3-nitrobenzonitrile 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

4-(cyclopropylamino)-3-nitrobenzonitrile
CID 5215354
3-[(1-benzylpiperidin-4-yl)amino]-4-fluorobenzonitrile
CID 21015031
4-[(1-methylpyrrolidin-3-yl)amino]-3-nitrobenzonitrile
CID 47370951
4-[(4-hydroxycyclohexyl)amino]-3-nitrobenzonitrile
CID 16796279
N-(1-benzylpyrrolidin-3-yl)-4-(cyclopropylamino)-3-nitrobenzamide
CID 24513186
4-[[4-[4-(cyclopropylamino)-3-nitrobenzoyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 41388340
(3aS,5R,7aS)-2-[4-[(1-benzylpiperidin-4-yl)amino]-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 129424618
methyl 4-(4-cyano-2-nitroanilino)cyclohexane-1-carboxylate
CID 135153854
1-benzyl-N-[2-nitro-5-(2,4,6-trimethylphenoxy)phenyl]piperidin-4-amine
CID 73053916
4-[(3,5-dimethylcyclohexyl)amino]-3-nitrobenzonitrile
CID 64723564
3-nitro-4-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]amino]benzonitrile
CID 94032540
4-[[(3R,4S)-1-methyl-4-phenylpyrrolidin-3-yl]amino]-3-nitrobenzonitrile
CID 98857312

Frequently Asked Questions

What is the IUPAC name of 4-[(1-benzylpiperidin-4-yl)amino]-3-nitrobenzonitrile?
The IUPAC name of 4-[(1-benzylpiperidin-4-yl)amino]-3-nitrobenzonitrile (CID 16558687) is 4-[(1-benzylpiperidin-4-yl)amino]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[(1-benzylpiperidin-4-yl)amino]-3-nitrobenzonitrile?
The canonical SMILES for 4-[(1-benzylpiperidin-4-yl)amino]-3-nitrobenzonitrile is N#Cc1ccc(NC2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(1-benzylpiperidin-4-yl)amino]-3-nitrobenzonitrile?
The InChIKey is XWESBEUCOZXTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2/c20-13-16-6-7-18(19(12-16)23(24)25)21-17-8-10-22(11-9-17)14-15-4-2-1-3-5-15/h1-7,12,17,21H,8-11,14H2.
What are the key properties of 4-[(1-benzylpiperidin-4-yl)amino]-3-nitrobenzonitrile?
4-[(1-benzylpiperidin-4-yl)amino]-3-nitrobenzonitrile has a molecular weight of 336.40 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-benzylpiperidin-4-yl)amino]-3-nitrobenzonitrile is sourced from PubChem (CID 16558687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).