N-(2-methoxy-5-nitrophenyl)-1-[(4-methylphenyl)methyl]piperidine-3-carboxamide

C21H25N3O4 — CID 43923801

IUPACN-(2-methoxy-5-nitrophenyl)-1-[(4-methylphenyl)methyl]piperidine-3-carboxamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C1CCCN(Cc2ccc(C)cc2)C1
InChIInChI=1S/C21H25N3O4/c1-15-5-7-16(8-6-15)13-23-11-3-4-17(14-23)21(25)22-19-12-18(24(26)27)9-10-20(19)28-2/h5-10,12,17H,3-4,11,13-14H2,1-2H3,(H,22,25)
InChIKeyHIBYYDSPKDTWRN-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.76
Rot. Bonds6

About N-(2-methoxy-5-nitrophenyl)-1-[(4-methylphenyl)methyl]piperidine-3-carboxamide

N-(2-methoxy-5-nitrophenyl)-1-[(4-methylphenyl)methyl]piperidine-3-carboxamide (PubChem CID 43923801) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is N-(2-methoxy-5-nitrophenyl)-1-[(4-methylphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(2-methoxy-5-nitrophenyl)-1-[(4-methylphenyl)methyl]piperidine-3-carboxamide
PubChem CID43923801
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC NameN-(2-methoxy-5-nitrophenyl)-1-[(4-methylphenyl)methyl]piperidine-3-carboxamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C1CCCN(Cc2ccc(C)cc2)C1
InChIInChI=1S/C21H25N3O4/c1-15-5-7-16(8-6-15)13-23-11-3-4-17(14-23)21(25)22-19-12-18(24(26)27)9-10-20(19)28-2/h5-10,12,17H,3-4,11,13-14H2,1-2H3,(H,22,25)
InChIKeyHIBYYDSPKDTWRN-UHFFFAOYSA-N
XLogP3.76
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.76
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'}

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Related Compounds

1-[(4-bromophenyl)methyl]-N-(2-methoxy-5-methylphenyl)piperidine-3-carboxamide
CID 43921527
(3R)-N-(2-methoxy-5-nitrophenyl)-1-methylpiperidine-3-carboxamide
CID 99970147
methyl 4,5-dimethoxy-2-[[1-[(4-methylphenyl)methyl]piperidine-3-carbonyl]amino]benzoate
CID 43925728
ethyl (3S)-1-[2-(2-methoxy-5-nitroanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 8532970
N-(2,5-dimethoxyphenyl)-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 43920049
N-(2-methoxy-5-nitrophenyl)-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43929591
N-(2-methoxy-5-nitrophenyl)cyclohexanecarboxamide
CID 798555
N-(2,5-dimethylphenyl)-1-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 43919136
1-[(3,4-dichlorophenyl)methyl]-N-(2,5-dimethoxyphenyl)piperidine-3-carboxamide
CID 43920044
N-(2-methoxy-5-nitrophenyl)-1-(6-methylpyridazin-3-yl)piperidine-3-carboxamide
CID 121118520
(3S)-1-[(4-chlorophenyl)methyl]-N-(2-methoxyphenyl)piperidine-3-carboxamide
CID 92851241
(3R)-1-[(4-fluorophenyl)methyl]-N-(2-methoxyphenyl)piperidine-3-carboxamide
CID 93490919

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-5-nitrophenyl)-1-[(4-methylphenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of N-(2-methoxy-5-nitrophenyl)-1-[(4-methylphenyl)methyl]piperidine-3-carboxamide (CID 43923801) is N-(2-methoxy-5-nitrophenyl)-1-[(4-methylphenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for N-(2-methoxy-5-nitrophenyl)-1-[(4-methylphenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for N-(2-methoxy-5-nitrophenyl)-1-[(4-methylphenyl)methyl]piperidine-3-carboxamide is COc1ccc([N+](=O)[O-])cc1NC(=O)C1CCCN(Cc2ccc(C)cc2)C1.
What is the InChIKey of N-(2-methoxy-5-nitrophenyl)-1-[(4-methylphenyl)methyl]piperidine-3-carboxamide?
The InChIKey is HIBYYDSPKDTWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-15-5-7-16(8-6-15)13-23-11-3-4-17(14-23)21(25)22-19-12-18(24(26)27)9-10-20(19)28-2/h5-10,12,17H,3-4,11,13-14H2,1-2H3,(H,22,25).
What are the key properties of N-(2-methoxy-5-nitrophenyl)-1-[(4-methylphenyl)methyl]piperidine-3-carboxamide?
N-(2-methoxy-5-nitrophenyl)-1-[(4-methylphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 383.45 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-5-nitrophenyl)-1-[(4-methylphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 43923801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).