N-benzyl-4-[3-(benzylamino)-4-nitrophenyl]benzamide

C27H23N3O3 — CID 67181627

IUPACN-benzyl-4-[3-(benzylamino)-4-nitrophenyl]benzamide
SMILESO=C(NCc1ccccc1)c1ccc(-c2ccc([N+](=O)[O-])c(NCc3ccccc3)c2)cc1
InChIInChI=1S/C27H23N3O3/c31-27(29-19-21-9-5-2-6-10-21)23-13-11-22(12-14-23)24-15-16-26(30(32)33)25(17-24)28-18-20-7-3-1-4-8-20/h1-17,28H,18-19H2,(H,29,31)
InChIKeyWZAGXJFIPIZMJV-UHFFFAOYSA-N
MW437.50 g/mol
LogP5.80
Rot. Bonds8

About N-benzyl-4-[3-(benzylamino)-4-nitrophenyl]benzamide

N-benzyl-4-[3-(benzylamino)-4-nitrophenyl]benzamide (PubChem CID 67181627) has the molecular formula C27H23N3O3 and a molecular weight of 437.50 g/mol. Its IUPAC name is N-benzyl-4-[3-(benzylamino)-4-nitrophenyl]benzamide.

Molecular Properties

Compound NameN-benzyl-4-[3-(benzylamino)-4-nitrophenyl]benzamide
PubChem CID67181627
Molecular FormulaC27H23N3O3
Molecular Weight437.50 g/mol
Exact Mass437.17
IUPAC NameN-benzyl-4-[3-(benzylamino)-4-nitrophenyl]benzamide
SMILESO=C(NCc1ccccc1)c1ccc(-c2ccc([N+](=O)[O-])c(NCc3ccccc3)c2)cc1
InChIInChI=1S/C27H23N3O3/c31-27(29-19-21-9-5-2-6-10-21)23-13-11-22(12-14-23)24-15-16-26(30(32)33)25(17-24)28-18-20-7-3-1-4-8-20/h1-17,28H,18-19H2,(H,29,31)
InChIKeyWZAGXJFIPIZMJV-UHFFFAOYSA-N
XLogP5.80
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.50
LogP ≤ 55.80
H-Bond Donors ≤ 52
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

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CID 62682905
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CID 4296325
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CID 18990399
4-(benzylamino)-N-methyl-3-nitrobenzamide
CID 78906795
N-benzyl-3-nitro(11C)benzamide
CID 71606846
4-(benzylamino)-N-(2-methoxyethyl)-3-nitrobenzamide
CID 35864190
N-benzyl-4-[2-(benzylamino)pyrimidin-5-yl]benzamide
CID 53108687
N-benzyl-3-[(4-nitrobenzoyl)amino]benzamide
CID 28638777
N-benzyl-4,5-dimethyl-2-nitroaniline
CID 15256881
N-benzyl-4-[4-(benzylcarbamoyl)benzoyl]benzamide
CID 20598592
N-[(4-methylphenyl)methyl]-4-phenylbenzamide
CID 1228171

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[3-(benzylamino)-4-nitrophenyl]benzamide?
The IUPAC name of N-benzyl-4-[3-(benzylamino)-4-nitrophenyl]benzamide (CID 67181627) is N-benzyl-4-[3-(benzylamino)-4-nitrophenyl]benzamide.
What is the SMILES notation for N-benzyl-4-[3-(benzylamino)-4-nitrophenyl]benzamide?
The canonical SMILES for N-benzyl-4-[3-(benzylamino)-4-nitrophenyl]benzamide is O=C(NCc1ccccc1)c1ccc(-c2ccc([N+](=O)[O-])c(NCc3ccccc3)c2)cc1.
What is the InChIKey of N-benzyl-4-[3-(benzylamino)-4-nitrophenyl]benzamide?
The InChIKey is WZAGXJFIPIZMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O3/c31-27(29-19-21-9-5-2-6-10-21)23-13-11-22(12-14-23)24-15-16-26(30(32)33)25(17-24)28-18-20-7-3-1-4-8-20/h1-17,28H,18-19H2,(H,29,31).
What are the key properties of N-benzyl-4-[3-(benzylamino)-4-nitrophenyl]benzamide?
N-benzyl-4-[3-(benzylamino)-4-nitrophenyl]benzamide has a molecular weight of 437.50 g/mol, XLogP of 5.80, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[3-(benzylamino)-4-nitrophenyl]benzamide is sourced from PubChem (CID 67181627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).