2-[3-[2-[[[benzyl(ethyl)carbamoyl]amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid

C27H30N2O4 — CID 58148876

IUPAC2-[3-[2-[[[benzyl(ethyl)carbamoyl]amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid
SMILESCCN(Cc1ccccc1)C(=O)NCc1cc(C)ccc1-c1cc(CC(=O)O)ccc1OC
InChIInChI=1S/C27H30N2O4/c1-4-29(18-20-8-6-5-7-9-20)27(32)28-17-22-14-19(2)10-12-23(22)24-15-21(16-26(30)31)11-13-25(24)33-3/h5-15H,4,16-18H2,1-3H3,(H,28,32)(H,30,31)
InChIKeyMAGQLHPXOUXRGH-UHFFFAOYSA-N
MW446.55 g/mol
LogP5.03
Rot. Bonds9

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

2-[3-[2-[[[benzyl(ethyl)carbamoyl]amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid (PubChem CID 58148876) has the molecular formula C27H30N2O4 and a molecular weight of 446.55 g/mol. Its IUPAC name is 2-[3-[2-[[[benzyl(ethyl)carbamoyl]amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[[[benzyl(ethyl)carbamoyl]amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid
PubChem CID58148876
Molecular FormulaC27H30N2O4
Molecular Weight446.55 g/mol
Exact Mass446.22
IUPAC Name2-[3-[2-[[[benzyl(ethyl)carbamoyl]amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid
SMILESCCN(Cc1ccccc1)C(=O)NCc1cc(C)ccc1-c1cc(CC(=O)O)ccc1OC
InChIInChI=1S/C27H30N2O4/c1-4-29(18-20-8-6-5-7-9-20)27(32)28-17-22-14-19(2)10-12-23(22)24-15-21(16-26(30)31)11-13-25(24)33-3/h5-15H,4,16-18H2,1-3H3,(H,28,32)(H,30,31)
InChIKeyMAGQLHPXOUXRGH-UHFFFAOYSA-N
XLogP5.03
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-[2-[[ethyl(pyridin-3-ylmethylcarbamoyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid
CID 58149157
2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-5-ethylphenyl]-4-methoxyphenyl]acetic acid
CID 142785786
2-[3-[2-[[ethyl(2-methylpropanoyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid
CID 58148904
2-[3-[2-[[ethyl-(2-phenylsulfanylacetyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid
CID 58148939
2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 66606901
2-[3-[2-[(cyclopropylamino)methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid
CID 58148950
2-[3-[2-[[cyclobutanecarbonyl(ethyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid
CID 58148955
2-[3-[2-[[acetyl(methyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid
CID 58149215
[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
1-benzyl-1-ethyl-3-[(4-methylphenyl)methyl]urea
CID 108899084
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[[benzyl(ethyl)carbamoyl]amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid?
The IUPAC name of 2-[3-[2-[[[benzyl(ethyl)carbamoyl]amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid (CID 58148876) is 2-[3-[2-[[[benzyl(ethyl)carbamoyl]amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-[[[benzyl(ethyl)carbamoyl]amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[2-[[[benzyl(ethyl)carbamoyl]amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid is CCN(Cc1ccccc1)C(=O)NCc1cc(C)ccc1-c1cc(CC(=O)O)ccc1OC.
What is the InChIKey of 2-[3-[2-[[[benzyl(ethyl)carbamoyl]amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid?
The InChIKey is MAGQLHPXOUXRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O4/c1-4-29(18-20-8-6-5-7-9-20)27(32)28-17-22-14-19(2)10-12-23(22)24-15-21(16-26(30)31)11-13-25(24)33-3/h5-15H,4,16-18H2,1-3H3,(H,28,32)(H,30,31).
What are the key properties of 2-[3-[2-[[[benzyl(ethyl)carbamoyl]amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid?
2-[3-[2-[[[benzyl(ethyl)carbamoyl]amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid has a molecular weight of 446.55 g/mol, XLogP of 5.03, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[[[benzyl(ethyl)carbamoyl]amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 58148876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).