2,5-bis[3-[(3-aminophenyl)methyl-methylcarbamoyl]oxyprop-1-ynyl]terephthalic acid

C32H30N4O8 — CID 69488098

IUPAC2,5-bis[3-[(3-aminophenyl)methyl-methylcarbamoyl]oxyprop-1-ynyl]terephthalic acid
SMILESCN(Cc1cccc(N)c1)C(=O)OCC#Cc1cc(C(=O)O)c(C#CCOC(=O)N(C)Cc2cccc(N)c2)cc1C(=O)O
InChIInChI=1S/C32H30N4O8/c1-35(19-21-7-3-11-25(33)15-21)31(41)43-13-5-9-23-17-28(30(39)40)24(18-27(23)29(37)38)10-6-14-44-32(42)36(2)20-22-8-4-12-26(34)16-22/h3-4,7-8,11-12,15-18H,13-14,19-20,33-34H2,1-2H3,(H,37,38)(H,39,40)
InChIKeyZUUCQIOGGNMBFG-UHFFFAOYSA-N
MW598.61 g/mol
LogP3.49
Rot. Bonds8

About 2,5-bis[3-[(3-aminophenyl)methyl-methylcarbamoyl]oxyprop-1-ynyl]terephthalic acid

2,5-bis[3-[(3-aminophenyl)methyl-methylcarbamoyl]oxyprop-1-ynyl]terephthalic acid (PubChem CID 69488098) has the molecular formula C32H30N4O8 and a molecular weight of 598.61 g/mol. Its IUPAC name is 2,5-bis[3-[(3-aminophenyl)methyl-methylcarbamoyl]oxyprop-1-ynyl]terephthalic acid.

Molecular Properties

Compound Name2,5-bis[3-[(3-aminophenyl)methyl-methylcarbamoyl]oxyprop-1-ynyl]terephthalic acid
PubChem CID69488098
Molecular FormulaC32H30N4O8
Molecular Weight598.61 g/mol
Exact Mass598.21
IUPAC Name2,5-bis[3-[(3-aminophenyl)methyl-methylcarbamoyl]oxyprop-1-ynyl]terephthalic acid
SMILESCN(Cc1cccc(N)c1)C(=O)OCC#Cc1cc(C(=O)O)c(C#CCOC(=O)N(C)Cc2cccc(N)c2)cc1C(=O)O
InChIInChI=1S/C32H30N4O8/c1-35(19-21-7-3-11-25(33)15-21)31(41)43-13-5-9-23-17-28(30(39)40)24(18-27(23)29(37)38)10-6-14-44-32(42)36(2)20-22-8-4-12-26(34)16-22/h3-4,7-8,11-12,15-18H,13-14,19-20,33-34H2,1-2H3,(H,37,38)(H,39,40)
InChIKeyZUUCQIOGGNMBFG-UHFFFAOYSA-N
XLogP3.49
TPSA185.72 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.61
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2,5-bis[3-[(3-aminophenyl)methyl-methylcarbamoyl]oxyprop-1-ynyl]terephthalic acid 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

2-methylpropyl N-[(3-aminophenyl)methyl]-N-methylcarbamate
CID 43457906
N-[(3-aminophenyl)methyl]-N-methylacetamide
CID 28819680
3-[3-[3-[(4-aminophenyl)methyl-methylcarbamoyl]oxyprop-1-ynyl]-5-(hydroxymethyl)phenyl]prop-2-ynyl N-[(4-aminophenyl)methyl]-N-methylcarbamate;dihydrochloride
CID 69488374
N-[(3-aminophenyl)methyl]-2-chloro-N-methylbenzamide
CID 43457723
N-[(3-aminophenyl)methyl]-N,3-dimethylbenzamide
CID 43457819
N-[(3-aminophenyl)methyl]-3-hydroxy-N,2-dimethylbenzamide
CID 82826934
ethyl N-methyl-N-[(3-methylphenyl)methyl]carbamate
CID 60755647
benzyl N-methyl-N-[(3-methylphenyl)methyl]carbamate
CID 130156986
N-[(3-aminophenyl)methyl]-2,5-dihydroxy-N-methylbenzamide
CID 107721381
ethyl N-[(3-aminophenyl)methyl]-N-propylcarbamate
CID 43459708
N-[(3-aminophenyl)methyl]-3-methoxy-N,4-dimethylbenzamide
CID 43457763
N-[(3-aminophenyl)methyl]-2,3,4-trifluoro-N-methylbenzamide
CID 79757071

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[3-[(3-aminophenyl)methyl-methylcarbamoyl]oxyprop-1-ynyl]terephthalic acid?
The IUPAC name of 2,5-bis[3-[(3-aminophenyl)methyl-methylcarbamoyl]oxyprop-1-ynyl]terephthalic acid (CID 69488098) is 2,5-bis[3-[(3-aminophenyl)methyl-methylcarbamoyl]oxyprop-1-ynyl]terephthalic acid.
What is the SMILES notation for 2,5-bis[3-[(3-aminophenyl)methyl-methylcarbamoyl]oxyprop-1-ynyl]terephthalic acid?
The canonical SMILES for 2,5-bis[3-[(3-aminophenyl)methyl-methylcarbamoyl]oxyprop-1-ynyl]terephthalic acid is CN(Cc1cccc(N)c1)C(=O)OCC#Cc1cc(C(=O)O)c(C#CCOC(=O)N(C)Cc2cccc(N)c2)cc1C(=O)O.
What is the InChIKey of 2,5-bis[3-[(3-aminophenyl)methyl-methylcarbamoyl]oxyprop-1-ynyl]terephthalic acid?
The InChIKey is ZUUCQIOGGNMBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N4O8/c1-35(19-21-7-3-11-25(33)15-21)31(41)43-13-5-9-23-17-28(30(39)40)24(18-27(23)29(37)38)10-6-14-44-32(42)36(2)20-22-8-4-12-26(34)16-22/h3-4,7-8,11-12,15-18H,13-14,19-20,33-34H2,1-2H3,(H,37,38)(H,39,40).
What are the key properties of 2,5-bis[3-[(3-aminophenyl)methyl-methylcarbamoyl]oxyprop-1-ynyl]terephthalic acid?
2,5-bis[3-[(3-aminophenyl)methyl-methylcarbamoyl]oxyprop-1-ynyl]terephthalic acid has a molecular weight of 598.61 g/mol, XLogP of 3.49, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[3-[(3-aminophenyl)methyl-methylcarbamoyl]oxyprop-1-ynyl]terephthalic acid is sourced from PubChem (CID 69488098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).