2-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]-2-ethylbutanoic acid

C15H21ClN2O3 — CID 115429858

IUPAC2-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNC(=O)Nc1ccc(C)c(Cl)c1)C(=O)O
InChIInChI=1S/C15H21ClN2O3/c1-4-15(5-2,13(19)20)9-17-14(21)18-11-7-6-10(3)12(16)8-11/h6-8H,4-5,9H2,1-3H3,(H,19,20)(H2,17,18,21)
InChIKeyGZGNVSWKAGZFKM-UHFFFAOYSA-N
MW312.80 g/mol
LogP3.66
Rot. Bonds6

About 2-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]-2-ethylbutanoic acid

2-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]-2-ethylbutanoic acid (PubChem CID 115429858) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is 2-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]-2-ethylbutanoic acid
PubChem CID115429858
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC Name2-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNC(=O)Nc1ccc(C)c(Cl)c1)C(=O)O
InChIInChI=1S/C15H21ClN2O3/c1-4-15(5-2,13(19)20)9-17-14(21)18-11-7-6-10(3)12(16)8-11/h6-8H,4-5,9H2,1-3H3,(H,19,20)(H2,17,18,21)
InChIKeyGZGNVSWKAGZFKM-UHFFFAOYSA-N
XLogP3.66
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-ethyl-2-[[(4-fluoro-3-methylphenyl)carbamoylamino]methyl]butanoic acid
CID 115431128
1-(3-amino-2,2-difluoropropyl)-3-(3-chloro-4-methylphenyl)urea
CID 114383867
2-[[(4-bromophenyl)carbamoylamino]methyl]-2-ethylbutanoic acid
CID 115430785
2-[[(5-acetamido-2-chlorobenzoyl)amino]methyl]-2-ethylbutanoic acid
CID 120533366
1-(3-chloro-4-methylphenyl)-3-(3-oxobutyl)urea
CID 108894961
7-[(3-chloro-4-methylphenyl)carbamoylamino]heptanoic acid
CID 43515072
1-(2-amino-2-sulfanylideneethyl)-3-(3-chloro-4-methylphenyl)urea
CID 61127307
1-(2-aminopropyl)-3-(3-chloro-4-methylphenyl)urea
CID 63733150
1-(3-chloro-4-methylphenyl)-3-(phenoxymethyl)urea
CID 108888748
1-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 115445346
1-(3-chloro-4-methoxyphenyl)-3-(2-ethyl-2-hydroxybutyl)urea
CID 110919114
1-(3-chloro-4-methylphenyl)-3-[(4-ethoxyphenoxy)methyl]urea
CID 108890615

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]-2-ethylbutanoic acid (CID 115429858) is 2-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]-2-ethylbutanoic acid is CCC(CC)(CNC(=O)Nc1ccc(C)c(Cl)c1)C(=O)O.
What is the InChIKey of 2-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]-2-ethylbutanoic acid?
The InChIKey is GZGNVSWKAGZFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O3/c1-4-15(5-2,13(19)20)9-17-14(21)18-11-7-6-10(3)12(16)8-11/h6-8H,4-5,9H2,1-3H3,(H,19,20)(H2,17,18,21).
What are the key properties of 2-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]-2-ethylbutanoic acid?
2-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]-2-ethylbutanoic acid has a molecular weight of 312.80 g/mol, XLogP of 3.66, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 115429858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).