2-[[2-[(4-amino-3-tetradecoxyanilino)methyl]phenyl]carbamoyl]benzoic acid

C35H47N3O4 — CID 174604563

IUPAC2-[[2-[(4-amino-3-tetradecoxyanilino)methyl]phenyl]carbamoyl]benzoic acid
SMILESCCCCCCCCCCCCCCOc1cc(NCc2ccccc2NC(=O)c2ccccc2C(=O)O)ccc1N
InChIInChI=1S/C35H47N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-17-24-42-33-25-28(22-23-31(33)36)37-26-27-18-13-16-21-32(27)38-34(39)29-19-14-15-20-30(29)35(40)41/h13-16,18-23,25,37H,2-12,17,24,26,36H2,1H3,(H,38,39)(H,40,41)
InChIKeyKTDACBQGGGLENG-UHFFFAOYSA-N
MW573.78 g/mol
LogP8.91
Rot. Bonds20

About 2-[[2-[(4-amino-3-tetradecoxyanilino)methyl]phenyl]carbamoyl]benzoic acid

2-[[2-[(4-amino-3-tetradecoxyanilino)methyl]phenyl]carbamoyl]benzoic acid (PubChem CID 174604563) has the molecular formula C35H47N3O4 and a molecular weight of 573.78 g/mol. Its IUPAC name is 2-[[2-[(4-amino-3-tetradecoxyanilino)methyl]phenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[2-[(4-amino-3-tetradecoxyanilino)methyl]phenyl]carbamoyl]benzoic acid
PubChem CID174604563
Molecular FormulaC35H47N3O4
Molecular Weight573.78 g/mol
Exact Mass573.36
IUPAC Name2-[[2-[(4-amino-3-tetradecoxyanilino)methyl]phenyl]carbamoyl]benzoic acid
SMILESCCCCCCCCCCCCCCOc1cc(NCc2ccccc2NC(=O)c2ccccc2C(=O)O)ccc1N
InChIInChI=1S/C35H47N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-17-24-42-33-25-28(22-23-31(33)36)37-26-27-18-13-16-21-32(27)38-34(39)29-19-14-15-20-30(29)35(40)41/h13-16,18-23,25,37H,2-12,17,24,26,36H2,1H3,(H,38,39)(H,40,41)
InChIKeyKTDACBQGGGLENG-UHFFFAOYSA-N
XLogP8.91
TPSA113.68 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.78
LogP ≤ 58.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[2-[(4-amino-3-tetradecoxyanilino)methyl]phenyl]carbamoyl]benzoic 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-[(4,5-dimethyl-2-tetradecoxyphenyl)carbamoyl]benzoic acid
CID 51000555
2-[(4-decoxyphenyl)carbamoyl]benzoic acid
CID 51001456
N-[2-(3-aminopropyl)phenyl]-2-dodecoxybenzamide
CID 54404494
2-[(3-undecoxyphenyl)carbamoyl]benzoic acid
CID 51001454
2-[(2-pentoxybenzoyl)amino]benzamide
CID 4946529
2-[[3-[(4-aminophenyl)methoxycarbonyl]-2-tetradecoxyphenyl]carbamoyl]benzoic acid
CID 174759262
2-[(2-octadecoxyphenyl)carbamoyl]pyridine-3-carboxylic acid
CID 51001702
2-[(2-hexadecoxyphenyl)carbamoyl]pyridine-3-carboxylic acid
CID 51001704
2-[(2-docosoxyphenyl)carbamoyl]pyridine-3-carboxylic acid
CID 51001703
2-hexoxy-N-[2-(3-phenylpropoxy)phenyl]benzamide
CID 17131458
2-dodecoxybenzoic acid;nickel
CID 87443191
2-nonoxybenzoic acid;zinc
CID 70396181

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-amino-3-tetradecoxyanilino)methyl]phenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[2-[(4-amino-3-tetradecoxyanilino)methyl]phenyl]carbamoyl]benzoic acid (CID 174604563) is 2-[[2-[(4-amino-3-tetradecoxyanilino)methyl]phenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[2-[(4-amino-3-tetradecoxyanilino)methyl]phenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[2-[(4-amino-3-tetradecoxyanilino)methyl]phenyl]carbamoyl]benzoic acid is CCCCCCCCCCCCCCOc1cc(NCc2ccccc2NC(=O)c2ccccc2C(=O)O)ccc1N.
What is the InChIKey of 2-[[2-[(4-amino-3-tetradecoxyanilino)methyl]phenyl]carbamoyl]benzoic acid?
The InChIKey is KTDACBQGGGLENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-17-24-42-33-25-28(22-23-31(33)36)37-26-27-18-13-16-21-32(27)38-34(39)29-19-14-15-20-30(29)35(40)41/h13-16,18-23,25,37H,2-12,17,24,26,36H2,1H3,(H,38,39)(H,40,41).
What are the key properties of 2-[[2-[(4-amino-3-tetradecoxyanilino)methyl]phenyl]carbamoyl]benzoic acid?
2-[[2-[(4-amino-3-tetradecoxyanilino)methyl]phenyl]carbamoyl]benzoic acid has a molecular weight of 573.78 g/mol, XLogP of 8.91, 20 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-amino-3-tetradecoxyanilino)methyl]phenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 174604563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).