2-[4-chloro-N-(2-methylpropylcarbamoyl)anilino]acetic acid

C13H17ClN2O3 — CID 61189187

IUPAC2-[4-chloro-N-(2-methylpropylcarbamoyl)anilino]acetic acid
SMILESCC(C)CNC(=O)N(CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C13H17ClN2O3/c1-9(2)7-15-13(19)16(8-12(17)18)11-5-3-10(14)4-6-11/h3-6,9H,7-8H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyKKMQREXDANQWHD-UHFFFAOYSA-N
MW284.74 g/mol
LogP2.60
Rot. Bonds5

About 2-[4-chloro-N-(2-methylpropylcarbamoyl)anilino]acetic acid

2-[4-chloro-N-(2-methylpropylcarbamoyl)anilino]acetic acid (PubChem CID 61189187) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is 2-[4-chloro-N-(2-methylpropylcarbamoyl)anilino]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-N-(2-methylpropylcarbamoyl)anilino]acetic acid
PubChem CID61189187
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name2-[4-chloro-N-(2-methylpropylcarbamoyl)anilino]acetic acid
SMILESCC(C)CNC(=O)N(CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C13H17ClN2O3/c1-9(2)7-15-13(19)16(8-12(17)18)11-5-3-10(14)4-6-11/h3-6,9H,7-8H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyKKMQREXDANQWHD-UHFFFAOYSA-N
XLogP2.60
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-chloro-N-(2,2-difluoroethylcarbamoyl)anilino]acetic acid
CID 115408035
2-[N-(butylcarbamoyl)-4-chloroanilino]acetic acid
CID 60830139
2-(4-chloro-N-[2-(2-methylpropylamino)-2-oxoethyl]anilino)acetic acid
CID 60834961
2-[4-chloro-N-(3,3,3-trifluoropropylcarbamoyl)anilino]acetic acid
CID 63227860
2-[4-chloro-N-(phenylcarbamoyl)anilino]acetic acid
CID 60829611
2-[4-chloro-N-(thiophen-3-ylcarbamoyl)anilino]acetic acid
CID 66354817
2-(4-chloro-N-[2-(methylamino)acetyl]anilino)acetic acid
CID 61162445
3-amino-4-[N-(carboxymethyl)-4-chloroanilino]-4-oxobutanoic acid
CID 64894572
4-[N-(2-methylpropylcarbamoyl)anilino]butanoic acid
CID 61188835
2-[4-chloro-N-(thiolan-2-ylmethylcarbamoyl)anilino]acetic acid
CID 80584033
2-(N-(3-amino-2,2,3-trimethylbutanoyl)-4-chloroanilino)acetic acid
CID 65269874
2-(N-(2-aminobenzoyl)-4-chloroanilino)acetic acid
CID 61214109

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-N-(2-methylpropylcarbamoyl)anilino]acetic acid?
The IUPAC name of 2-[4-chloro-N-(2-methylpropylcarbamoyl)anilino]acetic acid (CID 61189187) is 2-[4-chloro-N-(2-methylpropylcarbamoyl)anilino]acetic acid.
What is the SMILES notation for 2-[4-chloro-N-(2-methylpropylcarbamoyl)anilino]acetic acid?
The canonical SMILES for 2-[4-chloro-N-(2-methylpropylcarbamoyl)anilino]acetic acid is CC(C)CNC(=O)N(CC(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[4-chloro-N-(2-methylpropylcarbamoyl)anilino]acetic acid?
The InChIKey is KKMQREXDANQWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-9(2)7-15-13(19)16(8-12(17)18)11-5-3-10(14)4-6-11/h3-6,9H,7-8H2,1-2H3,(H,15,19)(H,17,18).
What are the key properties of 2-[4-chloro-N-(2-methylpropylcarbamoyl)anilino]acetic acid?
2-[4-chloro-N-(2-methylpropylcarbamoyl)anilino]acetic acid has a molecular weight of 284.74 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-N-(2-methylpropylcarbamoyl)anilino]acetic acid is sourced from PubChem (CID 61189187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).