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

C20H23N3O3 — CID 133389526

IUPAC[4-(4-methyl-2-nitroanilino)piperidin-1-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCC(Nc3ccc(C)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C20H23N3O3/c1-14-3-6-16(7-4-14)20(24)22-11-9-17(10-12-22)21-18-8-5-15(2)13-19(18)23(25)26/h3-8,13,17,21H,9-12H2,1-2H3
InChIKeyRWLQBVFXOQCOQC-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.93
Rot. Bonds4

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

[4-(4-methyl-2-nitroanilino)piperidin-1-yl]-(4-methylphenyl)methanone (PubChem CID 133389526) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is [4-(4-methyl-2-nitroanilino)piperidin-1-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[4-(4-methyl-2-nitroanilino)piperidin-1-yl]-(4-methylphenyl)methanone
PubChem CID133389526
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name[4-(4-methyl-2-nitroanilino)piperidin-1-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCC(Nc3ccc(C)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C20H23N3O3/c1-14-3-6-16(7-4-14)20(24)22-11-9-17(10-12-22)21-18-8-5-15(2)13-19(18)23(25)26/h3-8,13,17,21H,9-12H2,1-2H3
InChIKeyRWLQBVFXOQCOQC-UHFFFAOYSA-N
XLogP3.93
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.93
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

[4-(cyclopropylamino)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 9314973
(4-aminopiperidin-1-yl)-[4-(cyclopropylamino)-3-nitrophenyl]methanone;hydrochloride
CID 119374093
(4-methylphenyl)-[4-(3-methylsulfonyl-2-nitroanilino)piperidin-1-yl]methanone
CID 133432584
[4-[(4-methyl-2-nitroanilino)methyl]piperidin-1-yl]-phenylmethanone
CID 133340616
4-(5-methyl-2-nitroanilino)piperidine-1-carboxamide
CID 115912396
[4-(cyclopropylamino)-3-nitrophenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119645510
1-[4-(cyclopropylamino)-3-nitrobenzoyl]pyrrolidine-3-carboxylic acid
CID 119354190
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-nitrobenzoic acid
CID 51045395
[4-(4-fluoro-2-nitroanilino)piperidin-1-yl]-(furan-3-yl)methanone
CID 31660157
methyl 4-(4-methyl-2-nitroanilino)cyclohexane-1-carboxylate
CID 115671751
[4-(cyclopropylamino)-3-nitrophenyl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119539671
[4-(4-chlorophenyl)piperazin-1-yl]-[4-(cyclopropylamino)-3-nitrophenyl]methanone
CID 52724340

Frequently Asked Questions

What is the IUPAC name of [4-(4-methyl-2-nitroanilino)piperidin-1-yl]-(4-methylphenyl)methanone?
The IUPAC name of [4-(4-methyl-2-nitroanilino)piperidin-1-yl]-(4-methylphenyl)methanone (CID 133389526) is [4-(4-methyl-2-nitroanilino)piperidin-1-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [4-(4-methyl-2-nitroanilino)piperidin-1-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [4-(4-methyl-2-nitroanilino)piperidin-1-yl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)N2CCC(Nc3ccc(C)cc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of [4-(4-methyl-2-nitroanilino)piperidin-1-yl]-(4-methylphenyl)methanone?
The InChIKey is RWLQBVFXOQCOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-14-3-6-16(7-4-14)20(24)22-11-9-17(10-12-22)21-18-8-5-15(2)13-19(18)23(25)26/h3-8,13,17,21H,9-12H2,1-2H3.
What are the key properties of [4-(4-methyl-2-nitroanilino)piperidin-1-yl]-(4-methylphenyl)methanone?
[4-(4-methyl-2-nitroanilino)piperidin-1-yl]-(4-methylphenyl)methanone has a molecular weight of 353.42 g/mol, XLogP of 3.93, 4 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)piperidin-1-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 133389526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).