N-(4-methoxyphenyl)-N-[C-(4-methylphenyl)-N-phenylcarbonimidoyl]-4-nitrobenzamide

C28H23N3O4 — CID 4779222

IUPACN-(4-methoxyphenyl)-N-[C-(4-methylphenyl)-N-phenylcarbonimidoyl]-4-nitrobenzamide
SMILESCOc1ccc(N(C(=O)c2ccc([N+](=O)[O-])cc2)/C(=N/c2ccccc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C28H23N3O4/c1-20-8-10-21(11-9-20)27(29-23-6-4-3-5-7-23)30(24-16-18-26(35-2)19-17-24)28(32)22-12-14-25(15-13-22)31(33)34/h3-19H,1-2H3/b29-27+
InChIKeyWKXWHONZGMZDEM-ORIPQNMZSA-N
MW465.51 g/mol
LogP6.34
Rot. Bonds6

About N-(4-methoxyphenyl)-N-[C-(4-methylphenyl)-N-phenylcarbonimidoyl]-4-nitrobenzamide

N-(4-methoxyphenyl)-N-[C-(4-methylphenyl)-N-phenylcarbonimidoyl]-4-nitrobenzamide (PubChem CID 4779222) has the molecular formula C28H23N3O4 and a molecular weight of 465.51 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-N-[C-(4-methylphenyl)-N-phenylcarbonimidoyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-N-[C-(4-methylphenyl)-N-phenylcarbonimidoyl]-4-nitrobenzamide
PubChem CID4779222
Molecular FormulaC28H23N3O4
Molecular Weight465.51 g/mol
Exact Mass465.17
IUPAC NameN-(4-methoxyphenyl)-N-[C-(4-methylphenyl)-N-phenylcarbonimidoyl]-4-nitrobenzamide
SMILESCOc1ccc(N(C(=O)c2ccc([N+](=O)[O-])cc2)/C(=N/c2ccccc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C28H23N3O4/c1-20-8-10-21(11-9-20)27(29-23-6-4-3-5-7-23)30(24-16-18-26(35-2)19-17-24)28(32)22-12-14-25(15-13-22)31(33)34/h3-19H,1-2H3/b29-27+
InChIKeyWKXWHONZGMZDEM-ORIPQNMZSA-N
XLogP6.34
TPSA85.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.51
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

N-(4-methylphenyl)-N-[N-(4-nitrophenyl)-C-phenylcarbonimidoyl]acetamide
CID 4863275
N-(2,4-dinitrophenyl)sulfanyl-N-(4-methoxyphenyl)-N'-(4-methylphenyl)benzenecarboximidamide
CID 4653810
N,N'-bis(4-methoxyphenyl)-4-methyl-N-(2-nitrophenyl)sulfonylbenzenecarboximidamide
CID 4863289
N-[C-(4-chlorophenyl)-N-(4-methoxyphenyl)carbonimidoyl]-N-(4-methoxyphenyl)naphthalene-2-carboxamide
CID 4863327
4-chloro-N,N'-bis(4-methoxyphenyl)-N-(4-nitrophenyl)sulfonylbenzenecarboximidamide
CID 4863332
[4-[methyl-(4-methylbenzoyl)amino]phenyl] 4-nitrobenzoate
CID 33186021
1-(4-methylphenyl)-2-(4-nitrophenyl)-3-phenylguanidine
CID 136768349
N-cyclopentyl-N-(4-methoxyphenyl)-4-nitrobenzamide
CID 22010607
N-[(4-methoxyphenyl)methyl]-N-methyl-4-nitrobenzamide
CID 7925766
2,2,2-trifluoro-1-(4-methoxyphenyl)-N-(4-nitrophenyl)ethanimine
CID 177478664
diphenylmethanone;1-methyl-4-nitrobenzene
CID 160968328
N-[(4-methoxyphenyl)methyl]-N-[2-(4-nitrophenyl)ethyl]benzamide
CID 10938001

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-N-[C-(4-methylphenyl)-N-phenylcarbonimidoyl]-4-nitrobenzamide?
The IUPAC name of N-(4-methoxyphenyl)-N-[C-(4-methylphenyl)-N-phenylcarbonimidoyl]-4-nitrobenzamide (CID 4779222) is N-(4-methoxyphenyl)-N-[C-(4-methylphenyl)-N-phenylcarbonimidoyl]-4-nitrobenzamide.
What is the SMILES notation for N-(4-methoxyphenyl)-N-[C-(4-methylphenyl)-N-phenylcarbonimidoyl]-4-nitrobenzamide?
The canonical SMILES for N-(4-methoxyphenyl)-N-[C-(4-methylphenyl)-N-phenylcarbonimidoyl]-4-nitrobenzamide is COc1ccc(N(C(=O)c2ccc([N+](=O)[O-])cc2)/C(=N/c2ccccc2)c2ccc(C)cc2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-N-[C-(4-methylphenyl)-N-phenylcarbonimidoyl]-4-nitrobenzamide?
The InChIKey is WKXWHONZGMZDEM-ORIPQNMZSA-N. The full InChI is InChI=1S/C28H23N3O4/c1-20-8-10-21(11-9-20)27(29-23-6-4-3-5-7-23)30(24-16-18-26(35-2)19-17-24)28(32)22-12-14-25(15-13-22)31(33)34/h3-19H,1-2H3/b29-27+.
What are the key properties of N-(4-methoxyphenyl)-N-[C-(4-methylphenyl)-N-phenylcarbonimidoyl]-4-nitrobenzamide?
N-(4-methoxyphenyl)-N-[C-(4-methylphenyl)-N-phenylcarbonimidoyl]-4-nitrobenzamide has a molecular weight of 465.51 g/mol, XLogP of 6.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-N-[C-(4-methylphenyl)-N-phenylcarbonimidoyl]-4-nitrobenzamide is sourced from PubChem (CID 4779222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).