3-[[2-(2-aminophenyl)acetyl]amino]-N-[4-(cyclohexa-2,4-dien-1-ylcarbamoyl)phenyl]benzamide

C28H26N4O3 — CID 166899447

IUPAC3-[[2-(2-aminophenyl)acetyl]amino]-N-[4-(cyclohexa-2,4-dien-1-ylcarbamoyl)phenyl]benzamide
SMILESNc1ccccc1CC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC3C=CC=CC3)cc2)c1
InChIInChI=1S/C28H26N4O3/c29-25-12-5-4-7-20(25)18-26(33)30-24-11-6-8-21(17-24)28(35)32-23-15-13-19(14-16-23)27(34)31-22-9-2-1-3-10-22/h1-9,11-17,22H,10,18,29H2,(H,30,33)(H,31,34)(H,32,35)
InChIKeyIDFPHUBTVXNKNU-UHFFFAOYSA-N
MW466.54 g/mol
LogP4.32
Rot. Bonds7

About 3-[[2-(2-aminophenyl)acetyl]amino]-N-[4-(cyclohexa-2,4-dien-1-ylcarbamoyl)phenyl]benzamide

3-[[2-(2-aminophenyl)acetyl]amino]-N-[4-(cyclohexa-2,4-dien-1-ylcarbamoyl)phenyl]benzamide (PubChem CID 166899447) has the molecular formula C28H26N4O3 and a molecular weight of 466.54 g/mol. Its IUPAC name is 3-[[2-(2-aminophenyl)acetyl]amino]-N-[4-(cyclohexa-2,4-dien-1-ylcarbamoyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[[2-(2-aminophenyl)acetyl]amino]-N-[4-(cyclohexa-2,4-dien-1-ylcarbamoyl)phenyl]benzamide
PubChem CID166899447
Molecular FormulaC28H26N4O3
Molecular Weight466.54 g/mol
Exact Mass466.20
IUPAC Name3-[[2-(2-aminophenyl)acetyl]amino]-N-[4-(cyclohexa-2,4-dien-1-ylcarbamoyl)phenyl]benzamide
SMILESNc1ccccc1CC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC3C=CC=CC3)cc2)c1
InChIInChI=1S/C28H26N4O3/c29-25-12-5-4-7-20(25)18-26(33)30-24-11-6-8-21(17-24)28(35)32-23-15-13-19(14-16-23)27(34)31-22-9-2-1-3-10-22/h1-9,11-17,22H,10,18,29H2,(H,30,33)(H,31,34)(H,32,35)
InChIKeyIDFPHUBTVXNKNU-UHFFFAOYSA-N
XLogP4.32
TPSA113.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 54.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(2-aminophenyl)acetyl]amino]-N-(4-aminosulfanylphenyl)benzamide
CID 162521609
3-[3-(2-aminophenyl)propanoylamino]-N-cyclohexylbenzamide
CID 54795525
3-[(2-aminophenyl)methylamino]-N-cyclopropylbenzamide
CID 66386042
N-(4-fluorophenyl)-3-[(2-naphthalen-1-ylacetyl)amino]benzamide
CID 26158889
4-[3-(2-aminophenyl)propanoylamino]-N-cyclopropylbenzamide;hydrochloride
CID 120608448
3-[3-(2-aminophenyl)propanoylamino]benzoic acid
CID 107272917
3-[3-(2-aminophenyl)propanoylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54795446
2-(2-aminophenyl)-N-(3-formylphenyl)acetamide
CID 162521293
2-(2-aminophenyl)-N-(3-ethylphenyl)acetamide
CID 16785552
3-[[2-(2-amino-3-methylphenyl)acetyl]amino]-N-(4-anilinosulfanylphenyl)benzamide
CID 162520949
N-(3-acetamidophenyl)-4-[(2-phenylacetyl)amino]benzamide
CID 17119477
3-[[4-(cyclopropanecarbonylamino)benzoyl]amino]-N-cyclopropylbenzamide
CID 26110757

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-aminophenyl)acetyl]amino]-N-[4-(cyclohexa-2,4-dien-1-ylcarbamoyl)phenyl]benzamide?
The IUPAC name of 3-[[2-(2-aminophenyl)acetyl]amino]-N-[4-(cyclohexa-2,4-dien-1-ylcarbamoyl)phenyl]benzamide (CID 166899447) is 3-[[2-(2-aminophenyl)acetyl]amino]-N-[4-(cyclohexa-2,4-dien-1-ylcarbamoyl)phenyl]benzamide.
What is the SMILES notation for 3-[[2-(2-aminophenyl)acetyl]amino]-N-[4-(cyclohexa-2,4-dien-1-ylcarbamoyl)phenyl]benzamide?
The canonical SMILES for 3-[[2-(2-aminophenyl)acetyl]amino]-N-[4-(cyclohexa-2,4-dien-1-ylcarbamoyl)phenyl]benzamide is Nc1ccccc1CC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC3C=CC=CC3)cc2)c1.
What is the InChIKey of 3-[[2-(2-aminophenyl)acetyl]amino]-N-[4-(cyclohexa-2,4-dien-1-ylcarbamoyl)phenyl]benzamide?
The InChIKey is IDFPHUBTVXNKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O3/c29-25-12-5-4-7-20(25)18-26(33)30-24-11-6-8-21(17-24)28(35)32-23-15-13-19(14-16-23)27(34)31-22-9-2-1-3-10-22/h1-9,11-17,22H,10,18,29H2,(H,30,33)(H,31,34)(H,32,35).
What are the key properties of 3-[[2-(2-aminophenyl)acetyl]amino]-N-[4-(cyclohexa-2,4-dien-1-ylcarbamoyl)phenyl]benzamide?
3-[[2-(2-aminophenyl)acetyl]amino]-N-[4-(cyclohexa-2,4-dien-1-ylcarbamoyl)phenyl]benzamide has a molecular weight of 466.54 g/mol, XLogP of 4.32, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-aminophenyl)acetyl]amino]-N-[4-(cyclohexa-2,4-dien-1-ylcarbamoyl)phenyl]benzamide is sourced from PubChem (CID 166899447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).