4-[[(4-amino-2-methylbutan-2-yl)-[(4-ethoxyphenyl)carbamoyl]amino]methyl]-N-(2-aminophenyl)benzamide

C28H35N5O3 — CID 69029132

IUPAC4-[[(4-amino-2-methylbutan-2-yl)-[(4-ethoxyphenyl)carbamoyl]amino]methyl]-N-(2-aminophenyl)benzamide
SMILESCCOc1ccc(NC(=O)N(Cc2ccc(C(=O)Nc3ccccc3N)cc2)C(C)(C)CCN)cc1
InChIInChI=1S/C28H35N5O3/c1-4-36-23-15-13-22(14-16-23)31-27(35)33(28(2,3)17-18-29)19-20-9-11-21(12-10-20)26(34)32-25-8-6-5-7-24(25)30/h5-16H,4,17-19,29-30H2,1-3H3,(H,31,35)(H,32,34)
InChIKeyFRVYEYJOPHSISK-UHFFFAOYSA-N
MW489.62 g/mol
LogP5.08
Rot. Bonds10

About 4-[[(4-amino-2-methylbutan-2-yl)-[(4-ethoxyphenyl)carbamoyl]amino]methyl]-N-(2-aminophenyl)benzamide

4-[[(4-amino-2-methylbutan-2-yl)-[(4-ethoxyphenyl)carbamoyl]amino]methyl]-N-(2-aminophenyl)benzamide (PubChem CID 69029132) has the molecular formula C28H35N5O3 and a molecular weight of 489.62 g/mol. Its IUPAC name is 4-[[(4-amino-2-methylbutan-2-yl)-[(4-ethoxyphenyl)carbamoyl]amino]methyl]-N-(2-aminophenyl)benzamide.

Molecular Properties

Compound Name4-[[(4-amino-2-methylbutan-2-yl)-[(4-ethoxyphenyl)carbamoyl]amino]methyl]-N-(2-aminophenyl)benzamide
PubChem CID69029132
Molecular FormulaC28H35N5O3
Molecular Weight489.62 g/mol
Exact Mass489.27
IUPAC Name4-[[(4-amino-2-methylbutan-2-yl)-[(4-ethoxyphenyl)carbamoyl]amino]methyl]-N-(2-aminophenyl)benzamide
SMILESCCOc1ccc(NC(=O)N(Cc2ccc(C(=O)Nc3ccccc3N)cc2)C(C)(C)CCN)cc1
InChIInChI=1S/C28H35N5O3/c1-4-36-23-15-13-22(14-16-23)31-27(35)33(28(2,3)17-18-29)19-20-9-11-21(12-10-20)26(34)32-25-8-6-5-7-24(25)30/h5-16H,4,17-19,29-30H2,1-3H3,(H,31,35)(H,32,34)
InChIKeyFRVYEYJOPHSISK-UHFFFAOYSA-N
XLogP5.08
TPSA122.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.62
LogP ≤ 55.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-N-(4-ethoxyphenyl)-4-N-(2-fluorophenyl)benzene-1,4-dicarboxamide
CID 109049866
N-(2-aminophenyl)-2-(4-ethoxyphenyl)acetamide
CID 28866981
4-acetamido-N-[2-(4-ethoxyphenoxy)phenyl]benzamide
CID 26243690
N-(2-amino-4-ethoxyphenyl)-4-ethoxybenzamide
CID 91687646
N-(2-aminophenyl)-4-(2,2-dimethylpropyl)benzamide
CID 58916411
N-(2-acetamidophenyl)-4-ethoxybenzamide
CID 891466
methyl 4-[[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl-[3-(dimethylamino)propyl]carbamoyl]amino]benzoate
CID 58001300
4-acetamido-N-(2-aminophenyl)benzamide
CID 2746
2-[[4-[(4-ethoxybenzoyl)amino]benzoyl]amino]benzoate
CID 9325388
4-[2-[(4-ethoxyphenyl)methyl-methylamino]propanoylamino]-N-(2-methoxyphenyl)benzamide
CID 46801521
4-[[(4-ethoxyphenyl)methyl-methylcarbamoyl]amino]-N-[(2-fluorophenyl)methyl]benzamide
CID 55819022
N-(4-ethoxyphenyl)-4-(2-phenoxyethoxy)benzamide
CID 4952680

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-amino-2-methylbutan-2-yl)-[(4-ethoxyphenyl)carbamoyl]amino]methyl]-N-(2-aminophenyl)benzamide?
The IUPAC name of 4-[[(4-amino-2-methylbutan-2-yl)-[(4-ethoxyphenyl)carbamoyl]amino]methyl]-N-(2-aminophenyl)benzamide (CID 69029132) is 4-[[(4-amino-2-methylbutan-2-yl)-[(4-ethoxyphenyl)carbamoyl]amino]methyl]-N-(2-aminophenyl)benzamide.
What is the SMILES notation for 4-[[(4-amino-2-methylbutan-2-yl)-[(4-ethoxyphenyl)carbamoyl]amino]methyl]-N-(2-aminophenyl)benzamide?
The canonical SMILES for 4-[[(4-amino-2-methylbutan-2-yl)-[(4-ethoxyphenyl)carbamoyl]amino]methyl]-N-(2-aminophenyl)benzamide is CCOc1ccc(NC(=O)N(Cc2ccc(C(=O)Nc3ccccc3N)cc2)C(C)(C)CCN)cc1.
What is the InChIKey of 4-[[(4-amino-2-methylbutan-2-yl)-[(4-ethoxyphenyl)carbamoyl]amino]methyl]-N-(2-aminophenyl)benzamide?
The InChIKey is FRVYEYJOPHSISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O3/c1-4-36-23-15-13-22(14-16-23)31-27(35)33(28(2,3)17-18-29)19-20-9-11-21(12-10-20)26(34)32-25-8-6-5-7-24(25)30/h5-16H,4,17-19,29-30H2,1-3H3,(H,31,35)(H,32,34).
What are the key properties of 4-[[(4-amino-2-methylbutan-2-yl)-[(4-ethoxyphenyl)carbamoyl]amino]methyl]-N-(2-aminophenyl)benzamide?
4-[[(4-amino-2-methylbutan-2-yl)-[(4-ethoxyphenyl)carbamoyl]amino]methyl]-N-(2-aminophenyl)benzamide has a molecular weight of 489.62 g/mol, XLogP of 5.08, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-amino-2-methylbutan-2-yl)-[(4-ethoxyphenyl)carbamoyl]amino]methyl]-N-(2-aminophenyl)benzamide is sourced from PubChem (CID 69029132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).