2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-5-ethylphenyl]-4-methoxyphenyl]acetic acid

C28H32N2O4 — CID 142785786

IUPAC2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-5-ethylphenyl]-4-methoxyphenyl]acetic acid
SMILESCCc1ccc(CN(CC)C(=O)NCc2ccccc2)c(-c2cc(CC(=O)O)ccc2OC)c1
InChIInChI=1S/C28H32N2O4/c1-4-20-11-13-23(19-30(5-2)28(33)29-18-21-9-7-6-8-10-21)24(15-20)25-16-22(17-27(31)32)12-14-26(25)34-3/h6-16H,4-5,17-19H2,1-3H3,(H,29,33)(H,31,32)
InChIKeyDKQCAHWXANKUTE-UHFFFAOYSA-N
MW460.57 g/mol
LogP5.28
Rot. Bonds10

About 2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-5-ethylphenyl]-4-methoxyphenyl]acetic acid

2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-5-ethylphenyl]-4-methoxyphenyl]acetic acid (PubChem CID 142785786) has the molecular formula C28H32N2O4 and a molecular weight of 460.57 g/mol. Its IUPAC name is 2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-5-ethylphenyl]-4-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-5-ethylphenyl]-4-methoxyphenyl]acetic acid
PubChem CID142785786
Molecular FormulaC28H32N2O4
Molecular Weight460.57 g/mol
Exact Mass460.24
IUPAC Name2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-5-ethylphenyl]-4-methoxyphenyl]acetic acid
SMILESCCc1ccc(CN(CC)C(=O)NCc2ccccc2)c(-c2cc(CC(=O)O)ccc2OC)c1
InChIInChI=1S/C28H32N2O4/c1-4-20-11-13-23(19-30(5-2)28(33)29-18-21-9-7-6-8-10-21)24(15-20)25-16-22(17-27(31)32)12-14-26(25)34-3/h6-16H,4-5,17-19H2,1-3H3,(H,29,33)(H,31,32)
InChIKeyDKQCAHWXANKUTE-UHFFFAOYSA-N
XLogP5.28
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.57
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 66606901
2-[3-[2-[[[benzyl(ethyl)carbamoyl]amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid
CID 58148876
2-[3-[2-[[ethyl(pyridin-3-ylmethylcarbamoyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid
CID 58149157
[2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetyl]oxidanium
CID 148811020
2-[3-[2-[[acetyl(ethyl)amino]methyl]-5-(methoxycarbonylamino)phenyl]-4-methoxyphenyl]acetic acid
CID 56924995
2-amino-3-[2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetyl]oxypropanoic acid
CID 70795604
2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-5-methoxyphenyl]-4-methoxyphenyl]acetic acid
CID 54672888
2-[3-[2-[[ethyl-[(4-fluorophenyl)methoxycarbonyl]amino]methyl]-5-methoxyphenyl]-4-methoxyphenyl]acetic acid
CID 58148974
2-[3-[2-[[ethyl(2-methylpropanoyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid
CID 58148904
1-benzyl-1-ethyl-3-[(4-methylphenyl)methyl]urea
CID 108899084
benzyl (2S,3S,4S,5R,6S)-6-[2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
CID 66607701
2-[3-[2-[[ethyl-(2-phenylsulfanylacetyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid
CID 58148939

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-5-ethylphenyl]-4-methoxyphenyl]acetic acid?
The IUPAC name of 2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-5-ethylphenyl]-4-methoxyphenyl]acetic acid (CID 142785786) is 2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-5-ethylphenyl]-4-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-5-ethylphenyl]-4-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-5-ethylphenyl]-4-methoxyphenyl]acetic acid is CCc1ccc(CN(CC)C(=O)NCc2ccccc2)c(-c2cc(CC(=O)O)ccc2OC)c1.
What is the InChIKey of 2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-5-ethylphenyl]-4-methoxyphenyl]acetic acid?
The InChIKey is DKQCAHWXANKUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O4/c1-4-20-11-13-23(19-30(5-2)28(33)29-18-21-9-7-6-8-10-21)24(15-20)25-16-22(17-27(31)32)12-14-26(25)34-3/h6-16H,4-5,17-19H2,1-3H3,(H,29,33)(H,31,32).
What are the key properties of 2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-5-ethylphenyl]-4-methoxyphenyl]acetic acid?
2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-5-ethylphenyl]-4-methoxyphenyl]acetic acid has a molecular weight of 460.57 g/mol, XLogP of 5.28, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-5-ethylphenyl]-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 142785786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).