2-[(2-chloro-4-methylbenzoyl)-ethylamino]acetic acid

C12H14ClNO3 — CID 106860509

IUPAC2-[(2-chloro-4-methylbenzoyl)-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C(=O)c1ccc(C)cc1Cl
InChIInChI=1S/C12H14ClNO3/c1-3-14(7-11(15)16)12(17)9-5-4-8(2)6-10(9)13/h4-6H,3,7H2,1-2H3,(H,15,16)
InChIKeyJSSQETBCGBYEAZ-UHFFFAOYSA-N
MW255.70 g/mol
LogP2.20
Rot. Bonds4

About 2-[(2-chloro-4-methylbenzoyl)-ethylamino]acetic acid

2-[(2-chloro-4-methylbenzoyl)-ethylamino]acetic acid (PubChem CID 106860509) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is 2-[(2-chloro-4-methylbenzoyl)-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[(2-chloro-4-methylbenzoyl)-ethylamino]acetic acid
PubChem CID106860509
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Name2-[(2-chloro-4-methylbenzoyl)-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C(=O)c1ccc(C)cc1Cl
InChIInChI=1S/C12H14ClNO3/c1-3-14(7-11(15)16)12(17)9-5-4-8(2)6-10(9)13/h4-6H,3,7H2,1-2H3,(H,15,16)
InChIKeyJSSQETBCGBYEAZ-UHFFFAOYSA-N
XLogP2.20
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-chloro-4-methylbenzoyl)-(cyclopropylmethyl)amino]acetic acid
CID 106860492
2-[ethyl-(2-hydroxy-5-methylbenzoyl)amino]acetic acid
CID 54901352
2-[(2,3-dichlorobenzoyl)-ethylamino]acetic acid
CID 54901309
methyl 2-[(2-chloro-4-methylbenzoyl)-propylamino]acetate
CID 106491024
2-[(3,4-dichlorobenzoyl)-ethylamino]acetic acid
CID 54901166
N,N-diethyl-2,5-dimethylbenzamide
CID 15621070
methyl 2-[(2,4-dimethylbenzoyl)-ethylamino]acetate
CID 54979100
2-[(3-chloro-2-fluorobenzoyl)-ethylamino]acetic acid
CID 81267588
2-[ethyl-(6-methyl-1H-indole-2-carbonyl)amino]acetic acid
CID 119205851
N-[(2Z)-2-amino-2-hydroxyiminoethyl]-2-chloro-4-methyl-N-propylbenzamide
CID 106863360
2-[(4-chloro-2-nitrobenzoyl)-ethylamino]acetic acid
CID 54900924
1-(2-chloro-4-methylphenyl)butan-1-one
CID 13175615

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-methylbenzoyl)-ethylamino]acetic acid?
The IUPAC name of 2-[(2-chloro-4-methylbenzoyl)-ethylamino]acetic acid (CID 106860509) is 2-[(2-chloro-4-methylbenzoyl)-ethylamino]acetic acid.
What is the SMILES notation for 2-[(2-chloro-4-methylbenzoyl)-ethylamino]acetic acid?
The canonical SMILES for 2-[(2-chloro-4-methylbenzoyl)-ethylamino]acetic acid is CCN(CC(=O)O)C(=O)c1ccc(C)cc1Cl.
What is the InChIKey of 2-[(2-chloro-4-methylbenzoyl)-ethylamino]acetic acid?
The InChIKey is JSSQETBCGBYEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-3-14(7-11(15)16)12(17)9-5-4-8(2)6-10(9)13/h4-6H,3,7H2,1-2H3,(H,15,16).
What are the key properties of 2-[(2-chloro-4-methylbenzoyl)-ethylamino]acetic acid?
2-[(2-chloro-4-methylbenzoyl)-ethylamino]acetic acid has a molecular weight of 255.70 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-methylbenzoyl)-ethylamino]acetic acid is sourced from PubChem (CID 106860509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).