methyl 4-methyl-3-[[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]benzoate

C21H23N3O5 — CID 9160892

IUPACmethyl 4-methyl-3-[[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)C2CCN(c3ccccc3[N+](=O)[O-])CC2)c1
InChIInChI=1S/C21H23N3O5/c1-14-7-8-16(21(26)29-2)13-17(14)22-20(25)15-9-11-23(12-10-15)18-5-3-4-6-19(18)24(27)28/h3-8,13,15H,9-12H2,1-2H3,(H,22,25)
InChIKeyZABMCPJCGMVQGX-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.54
Rot. Bonds5

About methyl 4-methyl-3-[[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]benzoate

methyl 4-methyl-3-[[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]benzoate (PubChem CID 9160892) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is methyl 4-methyl-3-[[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]benzoate
PubChem CID9160892
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Namemethyl 4-methyl-3-[[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)C2CCN(c3ccccc3[N+](=O)[O-])CC2)c1
InChIInChI=1S/C21H23N3O5/c1-14-7-8-16(21(26)29-2)13-17(14)22-20(25)15-9-11-23(12-10-15)18-5-3-4-6-19(18)24(27)28/h3-8,13,15H,9-12H2,1-2H3,(H,22,25)
InChIKeyZABMCPJCGMVQGX-UHFFFAOYSA-N
XLogP3.54
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-(2-nitrophenyl)-N-(2,3,4-trifluorophenyl)piperidine-4-carboxamide
CID 26358381
N-(4-carbamoylphenyl)-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 9431636
N-(3-acetamidophenyl)-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 26114451
N-(2-methoxyethyl)-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 27659238
N-(3-methyl-2-pyridinyl)-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 35031896
methyl 4-methyl-3-[(2-nitrobenzoyl)amino]benzoate
CID 7748739
N'-(2,4-dimethylbenzoyl)-1-(2-nitrophenyl)piperidine-4-carbohydrazide
CID 9271540
N-(4-iodophenyl)-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 17494985
N-(2-anilino-2-oxoethyl)-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 55836642
N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 55763880
N-[3-(cyclohexanecarbonylamino)-4-fluorophenyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 55722368
1-(2-nitrophenyl)-N-quinolin-2-ylpiperidine-4-carboxamide
CID 55367657

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-methyl-3-[[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]benzoate (CID 9160892) is methyl 4-methyl-3-[[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-methyl-3-[[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-methyl-3-[[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]benzoate is COC(=O)c1ccc(C)c(NC(=O)C2CCN(c3ccccc3[N+](=O)[O-])CC2)c1.
What is the InChIKey of methyl 4-methyl-3-[[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]benzoate?
The InChIKey is ZABMCPJCGMVQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-14-7-8-16(21(26)29-2)13-17(14)22-20(25)15-9-11-23(12-10-15)18-5-3-4-6-19(18)24(27)28/h3-8,13,15H,9-12H2,1-2H3,(H,22,25).
What are the key properties of methyl 4-methyl-3-[[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]benzoate?
methyl 4-methyl-3-[[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]benzoate has a molecular weight of 397.43 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 9160892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).