N-(3-benzhydrylpiperidin-1-yl)-2-nitrobenzamide

C25H25N3O3 — CID 18381923

IUPACN-(3-benzhydrylpiperidin-1-yl)-2-nitrobenzamide
SMILESO=C(NN1CCCC(C(c2ccccc2)c2ccccc2)C1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C25H25N3O3/c29-25(22-15-7-8-16-23(22)28(30)31)26-27-17-9-14-21(18-27)24(19-10-3-1-4-11-19)20-12-5-2-6-13-20/h1-8,10-13,15-16,21,24H,9,14,17-18H2,(H,26,29)
InChIKeyGLKGRVYMSMJDFK-UHFFFAOYSA-N
MW415.49 g/mol
LogP4.78
Rot. Bonds6

About N-(3-benzhydrylpiperidin-1-yl)-2-nitrobenzamide

N-(3-benzhydrylpiperidin-1-yl)-2-nitrobenzamide (PubChem CID 18381923) has the molecular formula C25H25N3O3 and a molecular weight of 415.49 g/mol. Its IUPAC name is N-(3-benzhydrylpiperidin-1-yl)-2-nitrobenzamide.

Molecular Properties

Compound NameN-(3-benzhydrylpiperidin-1-yl)-2-nitrobenzamide
PubChem CID18381923
Molecular FormulaC25H25N3O3
Molecular Weight415.49 g/mol
Exact Mass415.19
IUPAC NameN-(3-benzhydrylpiperidin-1-yl)-2-nitrobenzamide
SMILESO=C(NN1CCCC(C(c2ccccc2)c2ccccc2)C1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C25H25N3O3/c29-25(22-15-7-8-16-23(22)28(30)31)26-27-17-9-14-21(18-27)24(19-10-3-1-4-11-19)20-12-5-2-6-13-20/h1-8,10-13,15-16,21,24H,9,14,17-18H2,(H,26,29)
InChIKeyGLKGRVYMSMJDFK-UHFFFAOYSA-N
XLogP4.78
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.78
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

2-nitro-N-piperidin-1-ylbenzamide
CID 17163930
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N-[(S)-cyclopentyl-(4-fluorophenyl)methyl]-2-nitrobenzamide
CID 51951449
2-nitro-N-[(2R)-2-phenylpropyl]benzamide
CID 679490
2-nitro-N-[(2R)-2-pyrrolidin-1-ylpropyl]benzamide
CID 94671216
(3-bromopiperidin-1-yl)-(2-nitrophenyl)methanone
CID 80660570
2-[1-(2-nitrobenzoyl)azetidin-3-yl]propanoic acid
CID 116681091
benzene;2-nitrobenzoic acid
CID 19891435
N-[2-(cycloheptylamino)ethyl]-2-nitrobenzamide;hydrochloride
CID 91645413
N-[1-(2-nitrobenzoyl)piperidin-4-yl]benzenesulfonamide
CID 41470065
2-nitro-N-(1,2,4-triazol-4-yl)benzamide
CID 4289399

Frequently Asked Questions

What is the IUPAC name of N-(3-benzhydrylpiperidin-1-yl)-2-nitrobenzamide?
The IUPAC name of N-(3-benzhydrylpiperidin-1-yl)-2-nitrobenzamide (CID 18381923) is N-(3-benzhydrylpiperidin-1-yl)-2-nitrobenzamide.
What is the SMILES notation for N-(3-benzhydrylpiperidin-1-yl)-2-nitrobenzamide?
The canonical SMILES for N-(3-benzhydrylpiperidin-1-yl)-2-nitrobenzamide is O=C(NN1CCCC(C(c2ccccc2)c2ccccc2)C1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(3-benzhydrylpiperidin-1-yl)-2-nitrobenzamide?
The InChIKey is GLKGRVYMSMJDFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3/c29-25(22-15-7-8-16-23(22)28(30)31)26-27-17-9-14-21(18-27)24(19-10-3-1-4-11-19)20-12-5-2-6-13-20/h1-8,10-13,15-16,21,24H,9,14,17-18H2,(H,26,29).
What are the key properties of N-(3-benzhydrylpiperidin-1-yl)-2-nitrobenzamide?
N-(3-benzhydrylpiperidin-1-yl)-2-nitrobenzamide has a molecular weight of 415.49 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-benzhydrylpiperidin-1-yl)-2-nitrobenzamide is sourced from PubChem (CID 18381923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).