1-(4-tert-butylbenzoyl)-N-(3-nitrophenyl)piperidine-4-carboxamide

C23H27N3O4 — CID 126057580

IUPAC1-(4-tert-butylbenzoyl)-N-(3-nitrophenyl)piperidine-4-carboxamide
SMILESCC(C)(C)c1ccc(C(=O)N2CCC(C(=O)Nc3cccc([N+](=O)[O-])c3)CC2)cc1
InChIInChI=1S/C23H27N3O4/c1-23(2,3)18-9-7-17(8-10-18)22(28)25-13-11-16(12-14-25)21(27)24-19-5-4-6-20(15-19)26(29)30/h4-10,15-16H,11-14H2,1-3H3,(H,24,27)
InChIKeyBDWDRCOKHKFAND-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.38
Rot. Bonds4

About 1-(4-tert-butylbenzoyl)-N-(3-nitrophenyl)piperidine-4-carboxamide

1-(4-tert-butylbenzoyl)-N-(3-nitrophenyl)piperidine-4-carboxamide (PubChem CID 126057580) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is 1-(4-tert-butylbenzoyl)-N-(3-nitrophenyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(4-tert-butylbenzoyl)-N-(3-nitrophenyl)piperidine-4-carboxamide
PubChem CID126057580
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name1-(4-tert-butylbenzoyl)-N-(3-nitrophenyl)piperidine-4-carboxamide
SMILESCC(C)(C)c1ccc(C(=O)N2CCC(C(=O)Nc3cccc([N+](=O)[O-])c3)CC2)cc1
InChIInChI=1S/C23H27N3O4/c1-23(2,3)18-9-7-17(8-10-18)22(28)25-13-11-16(12-14-25)21(27)24-19-5-4-6-20(15-19)26(29)30/h4-10,15-16H,11-14H2,1-3H3,(H,24,27)
InChIKeyBDWDRCOKHKFAND-UHFFFAOYSA-N
XLogP4.38
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.38
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

1-(4-chlorobenzoyl)-N-(3-nitrophenyl)piperidine-4-carboxamide
CID 9411138
N-(3-nitrophenyl)-1-(4-phenylbenzoyl)piperidine-4-carboxamide
CID 1315418
1-acetyl-N-(3-nitrophenyl)piperidine-4-carboxamide
CID 35345514
1-(4-tert-butylbenzoyl)-N-phenylpiperidine-4-carboxamide
CID 113006047
1-(4-tert-butylbenzoyl)-N-(3,5-dimethylphenyl)piperidine-4-carboxamide
CID 113006485
1-(4-tert-butylbenzoyl)-N-(3,4-dichlorophenyl)piperidine-4-carboxamide
CID 1003994
4-(cyclopropanecarbonylamino)-N-(3-nitrophenyl)benzamide
CID 17359573
3-[(1-benzoylpiperidine-4-carbonyl)amino]benzoic acid
CID 119219598
N-(4-tert-butylphenyl)-1-(4-methoxybenzoyl)piperidine-4-carboxamide
CID 113006982
1-(4-tert-butylbenzoyl)-N-(4-ethylphenyl)piperidine-4-carboxamide
CID 113006650
N-[3-(cyclopropanecarbonylamino)phenyl]-1-(4-fluorobenzoyl)piperidine-4-carboxamide
CID 38324789
1-(4-fluorobenzoyl)-N-(3-methylphenyl)piperidine-4-carboxamide
CID 801213

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylbenzoyl)-N-(3-nitrophenyl)piperidine-4-carboxamide?
The IUPAC name of 1-(4-tert-butylbenzoyl)-N-(3-nitrophenyl)piperidine-4-carboxamide (CID 126057580) is 1-(4-tert-butylbenzoyl)-N-(3-nitrophenyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(4-tert-butylbenzoyl)-N-(3-nitrophenyl)piperidine-4-carboxamide?
The canonical SMILES for 1-(4-tert-butylbenzoyl)-N-(3-nitrophenyl)piperidine-4-carboxamide is CC(C)(C)c1ccc(C(=O)N2CCC(C(=O)Nc3cccc([N+](=O)[O-])c3)CC2)cc1.
What is the InChIKey of 1-(4-tert-butylbenzoyl)-N-(3-nitrophenyl)piperidine-4-carboxamide?
The InChIKey is BDWDRCOKHKFAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-23(2,3)18-9-7-17(8-10-18)22(28)25-13-11-16(12-14-25)21(27)24-19-5-4-6-20(15-19)26(29)30/h4-10,15-16H,11-14H2,1-3H3,(H,24,27).
What are the key properties of 1-(4-tert-butylbenzoyl)-N-(3-nitrophenyl)piperidine-4-carboxamide?
1-(4-tert-butylbenzoyl)-N-(3-nitrophenyl)piperidine-4-carboxamide has a molecular weight of 409.49 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylbenzoyl)-N-(3-nitrophenyl)piperidine-4-carboxamide is sourced from PubChem (CID 126057580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).