4-nitro-N-[(Z)-4-phenylbutan-2-ylideneamino]benzamide

C17H17N3O3 — CID 5331274

IUPAC4-nitro-N-[(Z)-4-phenylbutan-2-ylideneamino]benzamide
SMILESC/C(CCc1ccccc1)=N/NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H17N3O3/c1-13(7-8-14-5-3-2-4-6-14)18-19-17(21)15-9-11-16(12-10-15)20(22)23/h2-6,9-12H,7-8H2,1H3,(H,19,21)/b18-13-
InChIKeyREDAXKHWQYBAMB-AQTBWJFISA-N
MW311.34 g/mol
LogP3.33
Rot. Bonds6

About 4-nitro-N-[(Z)-4-phenylbutan-2-ylideneamino]benzamide

4-nitro-N-[(Z)-4-phenylbutan-2-ylideneamino]benzamide (PubChem CID 5331274) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is 4-nitro-N-[(Z)-4-phenylbutan-2-ylideneamino]benzamide.

Molecular Properties

Compound Name4-nitro-N-[(Z)-4-phenylbutan-2-ylideneamino]benzamide
PubChem CID5331274
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name4-nitro-N-[(Z)-4-phenylbutan-2-ylideneamino]benzamide
SMILESC/C(CCc1ccccc1)=N/NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H17N3O3/c1-13(7-8-14-5-3-2-4-6-14)18-19-17(21)15-9-11-16(12-10-15)20(22)23/h2-6,9-12H,7-8H2,1H3,(H,19,21)/b18-13-
InChIKeyREDAXKHWQYBAMB-AQTBWJFISA-N
XLogP3.33
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-nitro-N-(pentan-2-ylideneamino)benzamide
CID 5106021
4-bromo-N-[(E)-4-phenylbutan-2-ylideneamino]benzamide
CID 7563691
N-[1-(4-nitrophenyl)ethylideneamino]benzamide
CID 715758
N-[4-(furan-2-yl)butan-2-ylideneamino]-4-[(4-nitrobenzoyl)amino]benzamide
CID 4196687
N-[(Z)-1-(2-methoxyphenyl)propan-2-ylideneamino]-4-nitrobenzamide
CID 9015021
N-(3-nitrophenyl)-N'-[(E)-4-phenylbutan-2-ylideneamino]oxamide
CID 7308891
N-[(E)-1,1-diphenylpropan-2-ylideneamino]-4-nitrobenzamide
CID 54785337
3,4-dimethoxy-N-[(Z)-4-phenylbutan-2-ylideneamino]benzamide
CID 9232703
N-[(Z)-4-phenylbutan-2-ylideneamino]pyridine-3-carboxamide
CID 9059924
4-nitro-N-(pentan-3-ylideneamino)benzamide
CID 4230759
4-benzamido-N-[1-(4-nitrophenyl)ethylideneamino]benzamide
CID 3289474
N-[(Z)-4-phenylbutan-2-ylideneamino]-1,3-benzodioxole-5-carboxamide
CID 9233501

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[(Z)-4-phenylbutan-2-ylideneamino]benzamide?
The IUPAC name of 4-nitro-N-[(Z)-4-phenylbutan-2-ylideneamino]benzamide (CID 5331274) is 4-nitro-N-[(Z)-4-phenylbutan-2-ylideneamino]benzamide.
What is the SMILES notation for 4-nitro-N-[(Z)-4-phenylbutan-2-ylideneamino]benzamide?
The canonical SMILES for 4-nitro-N-[(Z)-4-phenylbutan-2-ylideneamino]benzamide is C/C(CCc1ccccc1)=N/NC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-nitro-N-[(Z)-4-phenylbutan-2-ylideneamino]benzamide?
The InChIKey is REDAXKHWQYBAMB-AQTBWJFISA-N. The full InChI is InChI=1S/C17H17N3O3/c1-13(7-8-14-5-3-2-4-6-14)18-19-17(21)15-9-11-16(12-10-15)20(22)23/h2-6,9-12H,7-8H2,1H3,(H,19,21)/b18-13-.
What are the key properties of 4-nitro-N-[(Z)-4-phenylbutan-2-ylideneamino]benzamide?
4-nitro-N-[(Z)-4-phenylbutan-2-ylideneamino]benzamide has a molecular weight of 311.34 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[(Z)-4-phenylbutan-2-ylideneamino]benzamide is sourced from PubChem (CID 5331274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).