[4-[(4-methyl-2-nitroanilino)methyl]piperidin-1-yl]-phenylmethanone

C20H23N3O3 — CID 133340616

IUPAC[4-[(4-methyl-2-nitroanilino)methyl]piperidin-1-yl]-phenylmethanone
SMILESCc1ccc(NCC2CCN(C(=O)c3ccccc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H23N3O3/c1-15-7-8-18(19(13-15)23(25)26)21-14-16-9-11-22(12-10-16)20(24)17-5-3-2-4-6-17/h2-8,13,16,21H,9-12,14H2,1H3
InChIKeyZJCCPXKRCGXYQA-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.87
Rot. Bonds5

About [4-[(4-methyl-2-nitroanilino)methyl]piperidin-1-yl]-phenylmethanone

[4-[(4-methyl-2-nitroanilino)methyl]piperidin-1-yl]-phenylmethanone (PubChem CID 133340616) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is [4-[(4-methyl-2-nitroanilino)methyl]piperidin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[(4-methyl-2-nitroanilino)methyl]piperidin-1-yl]-phenylmethanone
PubChem CID133340616
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name[4-[(4-methyl-2-nitroanilino)methyl]piperidin-1-yl]-phenylmethanone
SMILESCc1ccc(NCC2CCN(C(=O)c3ccccc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H23N3O3/c1-15-7-8-18(19(13-15)23(25)26)21-14-16-9-11-22(12-10-16)20(24)17-5-3-2-4-6-17/h2-8,13,16,21H,9-12,14H2,1H3
InChIKeyZJCCPXKRCGXYQA-UHFFFAOYSA-N
XLogP3.87
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 ≤ 53.87
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 [4-[(4-methyl-2-nitroanilino)methyl]piperidin-1-yl]-phenylmethanone 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-(4-methyl-2-nitroanilino)piperidin-1-yl]-(4-methylphenyl)methanone
CID 133389526
[4-(benzylamino)-3-nitrophenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119648005
[4-(methylaminomethyl)piperidin-1-yl]-phenylmethanone
CID 22983162
[4-(hydroxymethyl)piperidin-1-yl]-[4-(methylamino)-3-nitrophenyl]methanone
CID 62185375
[4-(ethylamino)-3-nitrophenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 60675953
(4-anilino-3-nitrophenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119562685
[4-(cyclopropylamino)-3-nitrophenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119645510
tert-butyl 4-[(4-aminosulfanyl-2-nitroanilino)methyl]piperidine-1-carboxylate
CID 134318141
1-[4-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]methyl]piperidin-1-yl]ethanone
CID 122649150
3-[(1-methylpiperidin-4-yl)methylamino]-4-nitrobenzoic acid
CID 82769887
[2-(cyclopropylmethylamino)-5-methylphenyl]-phenylmethanone
CID 163846803
[4-(ethylaminomethyl)piperidin-1-yl]-(4-methyl-3-nitrophenyl)methanone;hydrochloride
CID 119646891

Frequently Asked Questions

What is the IUPAC name of [4-[(4-methyl-2-nitroanilino)methyl]piperidin-1-yl]-phenylmethanone?
The IUPAC name of [4-[(4-methyl-2-nitroanilino)methyl]piperidin-1-yl]-phenylmethanone (CID 133340616) is [4-[(4-methyl-2-nitroanilino)methyl]piperidin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[(4-methyl-2-nitroanilino)methyl]piperidin-1-yl]-phenylmethanone?
The canonical SMILES for [4-[(4-methyl-2-nitroanilino)methyl]piperidin-1-yl]-phenylmethanone is Cc1ccc(NCC2CCN(C(=O)c3ccccc3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of [4-[(4-methyl-2-nitroanilino)methyl]piperidin-1-yl]-phenylmethanone?
The InChIKey is ZJCCPXKRCGXYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-15-7-8-18(19(13-15)23(25)26)21-14-16-9-11-22(12-10-16)20(24)17-5-3-2-4-6-17/h2-8,13,16,21H,9-12,14H2,1H3.
What are the key properties of [4-[(4-methyl-2-nitroanilino)methyl]piperidin-1-yl]-phenylmethanone?
[4-[(4-methyl-2-nitroanilino)methyl]piperidin-1-yl]-phenylmethanone has a molecular weight of 353.42 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methyl-2-nitroanilino)methyl]piperidin-1-yl]-phenylmethanone is sourced from PubChem (CID 133340616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).