4-[[2-[(4-amino-3-methoxybenzoyl)-methylamino]-5-methylphenoxy]methyl]benzoic acid

C24H24N2O5 — CID 23226388

IUPAC4-[[2-[(4-amino-3-methoxybenzoyl)-methylamino]-5-methylphenoxy]methyl]benzoic acid
SMILESCOc1cc(C(=O)N(C)c2ccc(C)cc2OCc2ccc(C(=O)O)cc2)ccc1N
InChIInChI=1S/C24H24N2O5/c1-15-4-11-20(26(2)23(27)18-9-10-19(25)21(13-18)30-3)22(12-15)31-14-16-5-7-17(8-6-16)24(28)29/h4-13H,14,25H2,1-3H3,(H,28,29)
InChIKeyKRDXFJBRYJCMDZ-UHFFFAOYSA-N
MW420.47 g/mol
LogP4.14
Rot. Bonds7

About 4-[[2-[(4-amino-3-methoxybenzoyl)-methylamino]-5-methylphenoxy]methyl]benzoic acid

4-[[2-[(4-amino-3-methoxybenzoyl)-methylamino]-5-methylphenoxy]methyl]benzoic acid (PubChem CID 23226388) has the molecular formula C24H24N2O5 and a molecular weight of 420.47 g/mol. Its IUPAC name is 4-[[2-[(4-amino-3-methoxybenzoyl)-methylamino]-5-methylphenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(4-amino-3-methoxybenzoyl)-methylamino]-5-methylphenoxy]methyl]benzoic acid
PubChem CID23226388
Molecular FormulaC24H24N2O5
Molecular Weight420.47 g/mol
Exact Mass420.17
IUPAC Name4-[[2-[(4-amino-3-methoxybenzoyl)-methylamino]-5-methylphenoxy]methyl]benzoic acid
SMILESCOc1cc(C(=O)N(C)c2ccc(C)cc2OCc2ccc(C(=O)O)cc2)ccc1N
InChIInChI=1S/C24H24N2O5/c1-15-4-11-20(26(2)23(27)18-9-10-19(25)21(13-18)30-3)22(12-15)31-14-16-5-7-17(8-6-16)24(28)29/h4-13H,14,25H2,1-3H3,(H,28,29)
InChIKeyKRDXFJBRYJCMDZ-UHFFFAOYSA-N
XLogP4.14
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-(2-hydroxy-4-methylphenyl)-3-methoxy-N-methylbenzamide
CID 22010568
2-methoxy-N-methyl-N-(4-methyl-2-phenylmethoxyphenyl)benzamide
CID 140987457
2-amino-3-methoxy-N-methyl-N-[4-methyl-2-[(4-pyrimidin-2-ylphenyl)methoxy]phenyl]benzamide
CID 172838692
4-[(2,5-dimethylphenoxy)methyl]benzoic acid
CID 7015959
4-[[5-methyl-2-[methylsulfonyl(propan-2-yl)amino]phenoxy]methyl]benzoic acid
CID 22672084
2-amino-N-[2-methoxy-4-[[2-[(4-methoxyphenyl)methoxy]-4-methylphenyl]-methylcarbamoyl]phenyl]-3-nitrobenzamide
CID 18354910
4-amino-3-methoxybenzoic acid;ethane
CID 91282219
4-amino-3-[(3-methylphenyl)methoxy]benzoic acid
CID 43379889
4-amino-N-benzyl-3-methoxy-N-methylbenzamide
CID 104782312
4-[(2,3,5-trimethylphenoxy)methyl]benzoic acid
CID 7017419
N-[2-[[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]methoxy]-4-methylphenyl]-4-[(2-hydroxybenzoyl)amino]-3-methoxy-N-methylbenzamide
CID 18791450
N-(4-chloro-2-phenylmethoxyphenyl)-3-methoxy-N-methyl-4-[[2-(4-methylphenyl)benzoyl]amino]benzamide
CID 22010907

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-amino-3-methoxybenzoyl)-methylamino]-5-methylphenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-[(4-amino-3-methoxybenzoyl)-methylamino]-5-methylphenoxy]methyl]benzoic acid (CID 23226388) is 4-[[2-[(4-amino-3-methoxybenzoyl)-methylamino]-5-methylphenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-[(4-amino-3-methoxybenzoyl)-methylamino]-5-methylphenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-[(4-amino-3-methoxybenzoyl)-methylamino]-5-methylphenoxy]methyl]benzoic acid is COc1cc(C(=O)N(C)c2ccc(C)cc2OCc2ccc(C(=O)O)cc2)ccc1N.
What is the InChIKey of 4-[[2-[(4-amino-3-methoxybenzoyl)-methylamino]-5-methylphenoxy]methyl]benzoic acid?
The InChIKey is KRDXFJBRYJCMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O5/c1-15-4-11-20(26(2)23(27)18-9-10-19(25)21(13-18)30-3)22(12-15)31-14-16-5-7-17(8-6-16)24(28)29/h4-13H,14,25H2,1-3H3,(H,28,29).
What are the key properties of 4-[[2-[(4-amino-3-methoxybenzoyl)-methylamino]-5-methylphenoxy]methyl]benzoic acid?
4-[[2-[(4-amino-3-methoxybenzoyl)-methylamino]-5-methylphenoxy]methyl]benzoic acid has a molecular weight of 420.47 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(4-amino-3-methoxybenzoyl)-methylamino]-5-methylphenoxy]methyl]benzoic acid is sourced from PubChem (CID 23226388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).