1-(4-benzoyl-2-nitrophenyl)-N-methylpiperidine-4-carboxamide

C20H21N3O4 — CID 24567410

IUPAC1-(4-benzoyl-2-nitrophenyl)-N-methylpiperidine-4-carboxamide
SMILESCNC(=O)C1CCN(c2ccc(C(=O)c3ccccc3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H21N3O4/c1-21-20(25)15-9-11-22(12-10-15)17-8-7-16(13-18(17)23(26)27)19(24)14-5-3-2-4-6-14/h2-8,13,15H,9-12H2,1H3,(H,21,25)
InChIKeyVTNOBEXYSDOCNE-UHFFFAOYSA-N
MW367.41 g/mol
LogP2.79
Rot. Bonds5

About 1-(4-benzoyl-2-nitrophenyl)-N-methylpiperidine-4-carboxamide

1-(4-benzoyl-2-nitrophenyl)-N-methylpiperidine-4-carboxamide (PubChem CID 24567410) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is 1-(4-benzoyl-2-nitrophenyl)-N-methylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-(4-benzoyl-2-nitrophenyl)-N-methylpiperidine-4-carboxamide
PubChem CID24567410
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name1-(4-benzoyl-2-nitrophenyl)-N-methylpiperidine-4-carboxamide
SMILESCNC(=O)C1CCN(c2ccc(C(=O)c3ccccc3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H21N3O4/c1-21-20(25)15-9-11-22(12-10-15)17-8-7-16(13-18(17)23(26)27)19(24)14-5-3-2-4-6-14/h2-8,13,15H,9-12H2,1H3,(H,21,25)
InChIKeyVTNOBEXYSDOCNE-UHFFFAOYSA-N
XLogP2.79
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.79
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

[4-(3-methylpyrrolidin-1-yl)-3-nitrophenyl]-phenylmethanone
CID 86879062
[4-(4-ethoxypiperidin-1-yl)-3-nitrophenyl]-phenylmethanone
CID 133271350
1-[4-(4-benzoylpiperidin-1-yl)-3-nitrophenyl]ethanone
CID 2740758
[4-(4-methylpiperazin-4-ium-1-yl)-3-nitrophenyl]-phenylmethanone
CID 7123985
1-[4-(2-methoxycarbonylbenzoyl)-2-nitrophenyl]pyrrolidine-3-carboxylic acid
CID 122048615
[4-[3-(1-hydroxyethyl)piperidin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 133397814
1-[4-(4-benzoyl-2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 133285421
4-[4-(cyclopropylamino)piperidin-1-yl]-N-methyl-3-nitrobenzamide
CID 133381220
[4-[4-(4-methylbenzoyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 60505996
4-(4-hydroxypiperidin-1-yl)-N-methyl-3-nitrobenzamide
CID 47370355
[4-(4-but-3-ynylpiperazin-1-yl)-3-nitrophenyl]-phenylmethanone
CID 60598827
[4-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 47087227

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoyl-2-nitrophenyl)-N-methylpiperidine-4-carboxamide?
The IUPAC name of 1-(4-benzoyl-2-nitrophenyl)-N-methylpiperidine-4-carboxamide (CID 24567410) is 1-(4-benzoyl-2-nitrophenyl)-N-methylpiperidine-4-carboxamide.
What is the SMILES notation for 1-(4-benzoyl-2-nitrophenyl)-N-methylpiperidine-4-carboxamide?
The canonical SMILES for 1-(4-benzoyl-2-nitrophenyl)-N-methylpiperidine-4-carboxamide is CNC(=O)C1CCN(c2ccc(C(=O)c3ccccc3)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-(4-benzoyl-2-nitrophenyl)-N-methylpiperidine-4-carboxamide?
The InChIKey is VTNOBEXYSDOCNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-21-20(25)15-9-11-22(12-10-15)17-8-7-16(13-18(17)23(26)27)19(24)14-5-3-2-4-6-14/h2-8,13,15H,9-12H2,1H3,(H,21,25).
What are the key properties of 1-(4-benzoyl-2-nitrophenyl)-N-methylpiperidine-4-carboxamide?
1-(4-benzoyl-2-nitrophenyl)-N-methylpiperidine-4-carboxamide has a molecular weight of 367.41 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoyl-2-nitrophenyl)-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 24567410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).