4-[4-[(2,6-dimethoxybenzoyl)amino]phenyl]butanoic acid;4-[4-[(2-methylphenyl)carbamoylamino]phenyl]butanoic acid

C37H41N3O8 — CID 91490527

IUPAC4-[4-[(2,6-dimethoxybenzoyl)amino]phenyl]butanoic acid;4-[4-[(2-methylphenyl)carbamoylamino]phenyl]butanoic acid
SMILESCOc1cccc(OC)c1C(=O)Nc1ccc(CCCC(=O)O)cc1.Cc1ccccc1NC(=O)Nc1ccc(CCCC(=O)O)cc1
InChIInChI=1S/C19H21NO5.C18H20N2O3/c1-24-15-6-4-7-16(25-2)18(15)19(23)20-14-11-9-13(10-12-14)5-3-8-17(21)22;1-13-5-2-3-7-16(13)20-18(23)19-15-11-9-14(10-12-15)6-4-8-17(21)22/h4,6-7,9-12H,3,5,8H2,1-2H3,(H,20,23)(H,21,22);2-3,5,7,9-12H,4,6,8H2,1H3,(H,21,22)(H2,19,20,23)
InChIKeyARANLZQBERTERL-UHFFFAOYSA-N
MW655.75 g/mol
LogP7.41
Rot. Bonds14

About 4-[4-[(2,6-dimethoxybenzoyl)amino]phenyl]butanoic acid;4-[4-[(2-methylphenyl)carbamoylamino]phenyl]butanoic acid

4-[4-[(2,6-dimethoxybenzoyl)amino]phenyl]butanoic acid;4-[4-[(2-methylphenyl)carbamoylamino]phenyl]butanoic acid (PubChem CID 91490527) has the molecular formula C37H41N3O8 and a molecular weight of 655.75 g/mol. Its IUPAC name is 4-[4-[(2,6-dimethoxybenzoyl)amino]phenyl]butanoic acid;4-[4-[(2-methylphenyl)carbamoylamino]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-[(2,6-dimethoxybenzoyl)amino]phenyl]butanoic acid;4-[4-[(2-methylphenyl)carbamoylamino]phenyl]butanoic acid
PubChem CID91490527
Molecular FormulaC37H41N3O8
Molecular Weight655.75 g/mol
Exact Mass655.29
IUPAC Name4-[4-[(2,6-dimethoxybenzoyl)amino]phenyl]butanoic acid;4-[4-[(2-methylphenyl)carbamoylamino]phenyl]butanoic acid
SMILESCOc1cccc(OC)c1C(=O)Nc1ccc(CCCC(=O)O)cc1.Cc1ccccc1NC(=O)Nc1ccc(CCCC(=O)O)cc1
InChIInChI=1S/C19H21NO5.C18H20N2O3/c1-24-15-6-4-7-16(25-2)18(15)19(23)20-14-11-9-13(10-12-14)5-3-8-17(21)22;1-13-5-2-3-7-16(13)20-18(23)19-15-11-9-14(10-12-15)6-4-8-17(21)22/h4,6-7,9-12H,3,5,8H2,1-2H3,(H,20,23)(H,21,22);2-3,5,7,9-12H,4,6,8H2,1H3,(H,21,22)(H2,19,20,23)
InChIKeyARANLZQBERTERL-UHFFFAOYSA-N
XLogP7.41
TPSA163.29 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.75
LogP ≤ 57.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 4-[4-[(2,6-dimethoxybenzoyl)amino]phenyl]butanoic acid;4-[4-[(2-methylphenyl)carbamoylamino]phenyl]butanoic 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

2,6-dimethoxy-N-[4-[(2-methylphenyl)carbamoyl]phenyl]benzamide
CID 142804897
2,6-dimethoxy-N-[4-(2-methylanilino)phenyl]benzamide
CID 112985879
4-[2-methoxy-5-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid
CID 58599326
ethane;4-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid
CID 158565668
ethane;5-[3-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]pentanoic acid
CID 158602731
N-(4-ethylphenyl)-2,6-dimethoxybenzamide
CID 596670
4-[3-ethoxy-5-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid
CID 20616422
1-[4-(chloromethyl)phenyl]-3-(2-methylphenyl)urea
CID 22459222
N-[4-(benzylamino)phenyl]-2,6-dimethoxybenzamide
CID 112981913
4-(3-methoxy-2-methylphenyl)butanoic acid
CID 18626500
4-[4-[(2-methylphenyl)methyl]phenyl]butanoic acid
CID 138459303
2,6-dimethoxy-N-[2-methyl-5-(phenylcarbamoyl)phenyl]benzamide
CID 154838760

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2,6-dimethoxybenzoyl)amino]phenyl]butanoic acid;4-[4-[(2-methylphenyl)carbamoylamino]phenyl]butanoic acid?
The IUPAC name of 4-[4-[(2,6-dimethoxybenzoyl)amino]phenyl]butanoic acid;4-[4-[(2-methylphenyl)carbamoylamino]phenyl]butanoic acid (CID 91490527) is 4-[4-[(2,6-dimethoxybenzoyl)amino]phenyl]butanoic acid;4-[4-[(2-methylphenyl)carbamoylamino]phenyl]butanoic acid.
What is the SMILES notation for 4-[4-[(2,6-dimethoxybenzoyl)amino]phenyl]butanoic acid;4-[4-[(2-methylphenyl)carbamoylamino]phenyl]butanoic acid?
The canonical SMILES for 4-[4-[(2,6-dimethoxybenzoyl)amino]phenyl]butanoic acid;4-[4-[(2-methylphenyl)carbamoylamino]phenyl]butanoic acid is COc1cccc(OC)c1C(=O)Nc1ccc(CCCC(=O)O)cc1.Cc1ccccc1NC(=O)Nc1ccc(CCCC(=O)O)cc1.
What is the InChIKey of 4-[4-[(2,6-dimethoxybenzoyl)amino]phenyl]butanoic acid;4-[4-[(2-methylphenyl)carbamoylamino]phenyl]butanoic acid?
The InChIKey is ARANLZQBERTERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5.C18H20N2O3/c1-24-15-6-4-7-16(25-2)18(15)19(23)20-14-11-9-13(10-12-14)5-3-8-17(21)22;1-13-5-2-3-7-16(13)20-18(23)19-15-11-9-14(10-12-15)6-4-8-17(21)22/h4,6-7,9-12H,3,5,8H2,1-2H3,(H,20,23)(H,21,22);2-3,5,7,9-12H,4,6,8H2,1H3,(H,21,22)(H2,19,20,23).
What are the key properties of 4-[4-[(2,6-dimethoxybenzoyl)amino]phenyl]butanoic acid;4-[4-[(2-methylphenyl)carbamoylamino]phenyl]butanoic acid?
4-[4-[(2,6-dimethoxybenzoyl)amino]phenyl]butanoic acid;4-[4-[(2-methylphenyl)carbamoylamino]phenyl]butanoic acid has a molecular weight of 655.75 g/mol, XLogP of 7.41, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2,6-dimethoxybenzoyl)amino]phenyl]butanoic acid;4-[4-[(2-methylphenyl)carbamoylamino]phenyl]butanoic acid is sourced from PubChem (CID 91490527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).