2-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N,N'-bis(1-phenylethyl)propanediamide

C33H34N4O3 — CID 67122353

IUPAC2-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N,N'-bis(1-phenylethyl)propanediamide
SMILESCC(NC(=O)C(Cc1ccc(C(=O)Nc2ccccc2N)cc1)C(=O)NC(C)c1ccccc1)c1ccccc1
InChIInChI=1S/C33H34N4O3/c1-22(25-11-5-3-6-12-25)35-32(39)28(33(40)36-23(2)26-13-7-4-8-14-26)21-24-17-19-27(20-18-24)31(38)37-30-16-10-9-15-29(30)34/h3-20,22-23,28H,21,34H2,1-2H3,(H,35,39)(H,36,40)(H,37,38)
InChIKeyOULXATFWEDRUBU-UHFFFAOYSA-N
MW534.66 g/mol
LogP5.43
Rot. Bonds10

About 2-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N,N'-bis(1-phenylethyl)propanediamide

2-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N,N'-bis(1-phenylethyl)propanediamide (PubChem CID 67122353) has the molecular formula C33H34N4O3 and a molecular weight of 534.66 g/mol. Its IUPAC name is 2-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N,N'-bis(1-phenylethyl)propanediamide.

Molecular Properties

Compound Name2-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N,N'-bis(1-phenylethyl)propanediamide
PubChem CID67122353
Molecular FormulaC33H34N4O3
Molecular Weight534.66 g/mol
Exact Mass534.26
IUPAC Name2-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N,N'-bis(1-phenylethyl)propanediamide
SMILESCC(NC(=O)C(Cc1ccc(C(=O)Nc2ccccc2N)cc1)C(=O)NC(C)c1ccccc1)c1ccccc1
InChIInChI=1S/C33H34N4O3/c1-22(25-11-5-3-6-12-25)35-32(39)28(33(40)36-23(2)26-13-7-4-8-14-26)21-24-17-19-27(20-18-24)31(38)37-30-16-10-9-15-29(30)34/h3-20,22-23,28H,21,34H2,1-2H3,(H,35,39)(H,36,40)(H,37,38)
InChIKeyOULXATFWEDRUBU-UHFFFAOYSA-N
XLogP5.43
TPSA113.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.66
LogP ≤ 55.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-N,N'-bis(1-phenylethyl)propanediamide
CID 3756499
N-(2-aminophenyl)-4-(2,2-dimethylpropyl)benzamide
CID 58916411
4-[(2-aminophenyl)carbamoyl]benzoic acid
CID 61408098
N-(2-aminophenyl)-4-[[(2-phenylacetyl)amino]methyl]benzamide
CID 11348920
2-amino-3-phenyl-N-(1-phenylethyl)propanamide
CID 24709310
N-(2-aminophenyl)-4-hydroxybenzamide;ethane
CID 145225833
4-[(N-acetylanilino)methyl]-N-(2-aminophenyl)benzamide
CID 11417056
N-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]benzamide
CID 2452902
N-[1-[4-(2-methylpropyl)phenyl]ethyl]benzamide
CID 4837318
N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]benzamide
CID 2452904
N-(2-aminophenyl)-4-(pyrrol-1-ylmethyl)benzamide
CID 174854495
4-acetamido-N-(2-aminophenyl)benzamide
CID 2746

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N,N'-bis(1-phenylethyl)propanediamide?
The IUPAC name of 2-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N,N'-bis(1-phenylethyl)propanediamide (CID 67122353) is 2-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N,N'-bis(1-phenylethyl)propanediamide.
What is the SMILES notation for 2-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N,N'-bis(1-phenylethyl)propanediamide?
The canonical SMILES for 2-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N,N'-bis(1-phenylethyl)propanediamide is CC(NC(=O)C(Cc1ccc(C(=O)Nc2ccccc2N)cc1)C(=O)NC(C)c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N,N'-bis(1-phenylethyl)propanediamide?
The InChIKey is OULXATFWEDRUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4O3/c1-22(25-11-5-3-6-12-25)35-32(39)28(33(40)36-23(2)26-13-7-4-8-14-26)21-24-17-19-27(20-18-24)31(38)37-30-16-10-9-15-29(30)34/h3-20,22-23,28H,21,34H2,1-2H3,(H,35,39)(H,36,40)(H,37,38).
What are the key properties of 2-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N,N'-bis(1-phenylethyl)propanediamide?
2-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N,N'-bis(1-phenylethyl)propanediamide has a molecular weight of 534.66 g/mol, XLogP of 5.43, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N,N'-bis(1-phenylethyl)propanediamide is sourced from PubChem (CID 67122353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).