methyl 4-[[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl-[3-(dimethylamino)propyl]carbamoyl]amino]benzoate

C28H33N5O4 — CID 58001300

IUPACmethyl 4-[[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl-[3-(dimethylamino)propyl]carbamoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)N(CCCN(C)C)Cc2ccc(C(=O)Nc3ccccc3N)cc2)cc1
InChIInChI=1S/C28H33N5O4/c1-32(2)17-6-18-33(28(36)30-23-15-13-22(14-16-23)27(35)37-3)19-20-9-11-21(12-10-20)26(34)31-25-8-5-4-7-24(25)29/h4-5,7-16H,6,17-19,29H2,1-3H3,(H,30,36)(H,31,34)
InChIKeyUNEHTGGNBPZDQA-UHFFFAOYSA-N
MW503.60 g/mol
LogP4.29
Rot. Bonds10

About methyl 4-[[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl-[3-(dimethylamino)propyl]carbamoyl]amino]benzoate

methyl 4-[[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl-[3-(dimethylamino)propyl]carbamoyl]amino]benzoate (PubChem CID 58001300) has the molecular formula C28H33N5O4 and a molecular weight of 503.60 g/mol. Its IUPAC name is methyl 4-[[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl-[3-(dimethylamino)propyl]carbamoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl-[3-(dimethylamino)propyl]carbamoyl]amino]benzoate
PubChem CID58001300
Molecular FormulaC28H33N5O4
Molecular Weight503.60 g/mol
Exact Mass503.25
IUPAC Namemethyl 4-[[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl-[3-(dimethylamino)propyl]carbamoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)N(CCCN(C)C)Cc2ccc(C(=O)Nc3ccccc3N)cc2)cc1
InChIInChI=1S/C28H33N5O4/c1-32(2)17-6-18-33(28(36)30-23-15-13-22(14-16-23)27(35)37-3)19-20-9-11-21(12-10-20)26(34)31-25-8-5-4-7-24(25)29/h4-5,7-16H,6,17-19,29H2,1-3H3,(H,30,36)(H,31,34)
InChIKeyUNEHTGGNBPZDQA-UHFFFAOYSA-N
XLogP4.29
TPSA117.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl-[3-(dimethylamino)propyl]carbamoyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[[(4-acetylphenyl)carbamoyl-[3-(dimethylamino)propyl]amino]methyl]-2-aminophenyl]benzamide
CID 140544490
tert-butyl N-[2-[[4-[[3-(dimethylamino)propyl-[(4-methylphenyl)carbamoyl]amino]methyl]benzoyl]amino]phenyl]carbamate
CID 58001000
N-(2-aminophenyl)-4-[[benzylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzamide
CID 58001196
N-(2-aminophenyl)-4-[[1,3-benzodioxol-5-ylcarbamoyl(2-methoxyethyl)amino]methyl]benzamide
CID 58001118
N-(2-aminophenyl)-4-[[[4-(dimethylamino)phenyl]carbamoyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]methyl]benzamide
CID 58001052
N-(2-aminophenyl)-5-[[(3,4-difluorophenyl)carbamoyl-[3-(dimethylamino)propyl]amino]methyl]pyridine-2-carboxamide
CID 25029580
N-(2-aminophenyl)-4-[[(4-aminophenyl)carbamoyl-(3-morpholin-4-ylpropyl)amino]methyl]benzamide
CID 58000981
N-(2-aminophenyl)-5-[[3-(dimethylamino)propyl-[(3,4-dimethylphenyl)carbamoyl]amino]methyl]pyridine-2-carboxamide
CID 145488767
N-(2-aminophenyl)-4-[[2,3-dihydro-1H-inden-5-ylcarbamoyl(3-hydroxypropyl)amino]methyl]benzamide
CID 58000994
N-(2-aminophenyl)-5-[[3-(dimethylamino)propyl-[(4-fluoro-3-methylphenyl)carbamoyl]amino]methyl]pyridine-2-carboxamide
CID 25029829
tert-butyl N-[2-[[4-[[(4-chlorophenyl)carbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzoyl]amino]phenyl]carbamate
CID 58001276
N-(2-aminophenyl)-5-[[(3-chlorophenyl)carbamoyl-[3-(dimethylamino)propyl]amino]methyl]pyridine-2-carboxamide
CID 59225101

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl-[3-(dimethylamino)propyl]carbamoyl]amino]benzoate?
The IUPAC name of methyl 4-[[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl-[3-(dimethylamino)propyl]carbamoyl]amino]benzoate (CID 58001300) is methyl 4-[[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl-[3-(dimethylamino)propyl]carbamoyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl-[3-(dimethylamino)propyl]carbamoyl]amino]benzoate?
The canonical SMILES for methyl 4-[[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl-[3-(dimethylamino)propyl]carbamoyl]amino]benzoate is COC(=O)c1ccc(NC(=O)N(CCCN(C)C)Cc2ccc(C(=O)Nc3ccccc3N)cc2)cc1.
What is the InChIKey of methyl 4-[[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl-[3-(dimethylamino)propyl]carbamoyl]amino]benzoate?
The InChIKey is UNEHTGGNBPZDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O4/c1-32(2)17-6-18-33(28(36)30-23-15-13-22(14-16-23)27(35)37-3)19-20-9-11-21(12-10-20)26(34)31-25-8-5-4-7-24(25)29/h4-5,7-16H,6,17-19,29H2,1-3H3,(H,30,36)(H,31,34).
What are the key properties of methyl 4-[[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl-[3-(dimethylamino)propyl]carbamoyl]amino]benzoate?
methyl 4-[[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl-[3-(dimethylamino)propyl]carbamoyl]amino]benzoate has a molecular weight of 503.60 g/mol, XLogP of 4.29, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl-[3-(dimethylamino)propyl]carbamoyl]amino]benzoate is sourced from PubChem (CID 58001300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).