2-[3-[2-[[ethyl(pyridin-3-ylmethylcarbamoyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid

C26H29N3O4 — CID 58149157

IUPAC2-[3-[2-[[ethyl(pyridin-3-ylmethylcarbamoyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid
SMILESCCN(Cc1cc(C)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)NCc1cccnc1
InChIInChI=1S/C26H29N3O4/c1-4-29(26(32)28-16-20-6-5-11-27-15-20)17-21-12-18(2)7-9-22(21)23-13-19(14-25(30)31)8-10-24(23)33-3/h5-13,15H,4,14,16-17H2,1-3H3,(H,28,32)(H,30,31)
InChIKeyDCTBJYVRJCRJKB-UHFFFAOYSA-N
MW447.54 g/mol
LogP4.42
Rot. Bonds9

About 2-[3-[2-[[ethyl(pyridin-3-ylmethylcarbamoyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid

2-[3-[2-[[ethyl(pyridin-3-ylmethylcarbamoyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid (PubChem CID 58149157) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is 2-[3-[2-[[ethyl(pyridin-3-ylmethylcarbamoyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[[ethyl(pyridin-3-ylmethylcarbamoyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid
PubChem CID58149157
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC Name2-[3-[2-[[ethyl(pyridin-3-ylmethylcarbamoyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid
SMILESCCN(Cc1cc(C)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)NCc1cccnc1
InChIInChI=1S/C26H29N3O4/c1-4-29(26(32)28-16-20-6-5-11-27-15-20)17-21-12-18(2)7-9-22(21)23-13-19(14-25(30)31)8-10-24(23)33-3/h5-13,15H,4,14,16-17H2,1-3H3,(H,28,32)(H,30,31)
InChIKeyDCTBJYVRJCRJKB-UHFFFAOYSA-N
XLogP4.42
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[3-[2-[[ethyl(pyridin-3-ylmethylcarbamoyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic 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-[3-[2-[[[benzyl(ethyl)carbamoyl]amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid
CID 58148876
2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-5-ethylphenyl]-4-methoxyphenyl]acetic acid
CID 142785786
2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 66606901
2-[3-[2-[[cyclobutanecarbonyl(ethyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid
CID 58148955
[2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetyl]oxidanium
CID 148811020
2-[3-[2-(benzylsulfinylmethyl)-4-methylphenyl]-4-methoxyphenyl]acetic acid
CID 58460080
3-[ethyl(pyridin-3-ylmethylcarbamoyl)amino]propanoic acid
CID 61200236
2-[2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetyl]oxyethyl-trimethylazanium;1-ethoxycarbonyloxyethyl 2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetate;ethyl 2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetate;propyl 2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetate
CID 161109331
2-[3-[2-[(cyclopropylamino)methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid
CID 58148950
methyl 5-[[[ethyl-[(3-methylphenyl)methyl]carbamoyl]amino]methyl]-2-methoxybenzoate
CID 86999434
1-(2-methoxy-5-methylphenyl)-3-(pyridin-3-ylmethyl)urea
CID 3797502
2-amino-3-[2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetyl]oxypropanoic acid
CID 70795604

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[ethyl(pyridin-3-ylmethylcarbamoyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid?
The IUPAC name of 2-[3-[2-[[ethyl(pyridin-3-ylmethylcarbamoyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid (CID 58149157) is 2-[3-[2-[[ethyl(pyridin-3-ylmethylcarbamoyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-[[ethyl(pyridin-3-ylmethylcarbamoyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[2-[[ethyl(pyridin-3-ylmethylcarbamoyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid is CCN(Cc1cc(C)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)NCc1cccnc1.
What is the InChIKey of 2-[3-[2-[[ethyl(pyridin-3-ylmethylcarbamoyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid?
The InChIKey is DCTBJYVRJCRJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-4-29(26(32)28-16-20-6-5-11-27-15-20)17-21-12-18(2)7-9-22(21)23-13-19(14-25(30)31)8-10-24(23)33-3/h5-13,15H,4,14,16-17H2,1-3H3,(H,28,32)(H,30,31).
What are the key properties of 2-[3-[2-[[ethyl(pyridin-3-ylmethylcarbamoyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid?
2-[3-[2-[[ethyl(pyridin-3-ylmethylcarbamoyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid has a molecular weight of 447.54 g/mol, XLogP of 4.42, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[[ethyl(pyridin-3-ylmethylcarbamoyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 58149157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).