(4-benzylpiperidin-1-yl)-(3-methyl-2-nitrophenyl)methanone

C20H22N2O3 — CID 889971

IUPAC(4-benzylpiperidin-1-yl)-(3-methyl-2-nitrophenyl)methanone
SMILESCc1cccc(C(=O)N2CCC(Cc3ccccc3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C20H22N2O3/c1-15-6-5-9-18(19(15)22(24)25)20(23)21-12-10-17(11-13-21)14-16-7-3-2-4-8-16/h2-9,17H,10-14H2,1H3
InChIKeyKZOCPBJTCCQSNV-UHFFFAOYSA-N
MW338.41 g/mol
LogP4.00
Rot. Bonds4

About (4-benzylpiperidin-1-yl)-(3-methyl-2-nitrophenyl)methanone

(4-benzylpiperidin-1-yl)-(3-methyl-2-nitrophenyl)methanone (PubChem CID 889971) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is (4-benzylpiperidin-1-yl)-(3-methyl-2-nitrophenyl)methanone.

Molecular Properties

Compound Name(4-benzylpiperidin-1-yl)-(3-methyl-2-nitrophenyl)methanone
PubChem CID889971
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name(4-benzylpiperidin-1-yl)-(3-methyl-2-nitrophenyl)methanone
SMILESCc1cccc(C(=O)N2CCC(Cc3ccccc3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C20H22N2O3/c1-15-6-5-9-18(19(15)22(24)25)20(23)21-12-10-17(11-13-21)14-16-7-3-2-4-8-16/h2-9,17H,10-14H2,1H3
InChIKeyKZOCPBJTCCQSNV-UHFFFAOYSA-N
XLogP4.00
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4-benzylpiperidin-1-yl)-(3-methyl-2-nitrophenyl)methanone 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

2-nitro-N-(2-phenylethyl)benzamide
CID 720792
(4-Methylpiperazin-1-yl)(2-nitrophenyl)methanone
CID 686511
N,N-diethyl-1-nitro-9,10-dioxo-9,10-dihydroanthracene-2-carboxamide
CID 610099
N-benzyl-2-nitrobenzamide
CID 675871
N-methyl-N-(2-{1-[(3-nitrophenyl)methyl]piperidin-4-yl}ethyl)benzamide hydrochloride
CID 14553632
(2E)-but-2-enedioic acid; N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-nitrobenzamide
CID 14783866
N-[4-(diethylamino)phenyl]-2-nitrobenzamide
CID 675939
3,4-dihydro-2H-quinolin-1-yl-(3-methyl-4-nitrophenyl)methanone
CID 692238
(4-Benzylpiperazin-1-yl)(3-nitrophenyl)methanone
CID 703911
(4-Benzylpiperazin-1-yl)(3-methyl-4-nitrophenyl)methanone
CID 777811
(3-nitrophenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 1376890
N-(1-cyclopropylethyl)-2-nitro-N-phenylbenzamide
CID 4522146

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperidin-1-yl)-(3-methyl-2-nitrophenyl)methanone?
The IUPAC name of (4-benzylpiperidin-1-yl)-(3-methyl-2-nitrophenyl)methanone (CID 889971) is (4-benzylpiperidin-1-yl)-(3-methyl-2-nitrophenyl)methanone.
What is the SMILES notation for (4-benzylpiperidin-1-yl)-(3-methyl-2-nitrophenyl)methanone?
The canonical SMILES for (4-benzylpiperidin-1-yl)-(3-methyl-2-nitrophenyl)methanone is Cc1cccc(C(=O)N2CCC(Cc3ccccc3)CC2)c1[N+](=O)[O-].
What is the InChIKey of (4-benzylpiperidin-1-yl)-(3-methyl-2-nitrophenyl)methanone?
The InChIKey is KZOCPBJTCCQSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-15-6-5-9-18(19(15)22(24)25)20(23)21-12-10-17(11-13-21)14-16-7-3-2-4-8-16/h2-9,17H,10-14H2,1H3.
What are the key properties of (4-benzylpiperidin-1-yl)-(3-methyl-2-nitrophenyl)methanone?
(4-benzylpiperidin-1-yl)-(3-methyl-2-nitrophenyl)methanone has a molecular weight of 338.41 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperidin-1-yl)-(3-methyl-2-nitrophenyl)methanone is sourced from PubChem (CID 889971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).