3-[[2-(2-chloroanilino)-2-oxoethyl]-ethylamino]-2-methylpropanoic acid

C14H19ClN2O3 — CID 62852075

IUPAC3-[[2-(2-chloroanilino)-2-oxoethyl]-ethylamino]-2-methylpropanoic acid
SMILESCCN(CC(=O)Nc1ccccc1Cl)CC(C)C(=O)O
InChIInChI=1S/C14H19ClN2O3/c1-3-17(8-10(2)14(19)20)9-13(18)16-12-7-5-4-6-11(12)15/h4-7,10H,3,8-9H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyBRXMHHIHZKVHDM-UHFFFAOYSA-N
MW298.77 g/mol
LogP2.32
Rot. Bonds7

About 3-[[2-(2-chloroanilino)-2-oxoethyl]-ethylamino]-2-methylpropanoic acid

3-[[2-(2-chloroanilino)-2-oxoethyl]-ethylamino]-2-methylpropanoic acid (PubChem CID 62852075) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is 3-[[2-(2-chloroanilino)-2-oxoethyl]-ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[2-(2-chloroanilino)-2-oxoethyl]-ethylamino]-2-methylpropanoic acid
PubChem CID62852075
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name3-[[2-(2-chloroanilino)-2-oxoethyl]-ethylamino]-2-methylpropanoic acid
SMILESCCN(CC(=O)Nc1ccccc1Cl)CC(C)C(=O)O
InChIInChI=1S/C14H19ClN2O3/c1-3-17(8-10(2)14(19)20)9-13(18)16-12-7-5-4-6-11(12)15/h4-7,10H,3,8-9H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyBRXMHHIHZKVHDM-UHFFFAOYSA-N
XLogP2.32
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-chlorophenyl)-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]acetamide
CID 78962251
N-(2-chlorophenyl)-2-[[2-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetyl]-methylamino]acetamide
CID 8906660
N-(2-chlorophenyl)-2-[2-cyanoethyl(ethyl)amino]acetamide
CID 54992430
N-(2-chlorophenyl)-2-(dibutylamino)acetamide
CID 18870799
3-[ethyl-[2-(3-methoxyanilino)-2-oxoethyl]amino]-2-methylpropanoic acid
CID 62851901
N-(2-chlorophenyl)-3-[ethyl(2-methylprop-2-enyl)amino]propanamide;hydrochloride
CID 90483718
3-[[2-(4-cyanoanilino)-2-oxoethyl]-ethylamino]-2-methylpropanoic acid
CID 62852803
(2R)-2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-N-ethyl-N-phenylpropanamide
CID 8842834
3-[(2-anilino-2-oxoethyl)-(2-hydroxypropyl)amino]-2-methylpropanoic acid
CID 82326580
N-(2,3-dichlorophenyl)-2-[ethyl(2-methylprop-2-enyl)amino]acetamide
CID 86976724
3-[3-(2-chloroanilino)-3-oxopropyl]sulfanyl-2-methylpropanoic acid
CID 64916684
3-[(2-chlorophenyl)carbamoylamino]-2-methylpropanoic acid
CID 62674288

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-chloroanilino)-2-oxoethyl]-ethylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[2-(2-chloroanilino)-2-oxoethyl]-ethylamino]-2-methylpropanoic acid (CID 62852075) is 3-[[2-(2-chloroanilino)-2-oxoethyl]-ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[2-(2-chloroanilino)-2-oxoethyl]-ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[2-(2-chloroanilino)-2-oxoethyl]-ethylamino]-2-methylpropanoic acid is CCN(CC(=O)Nc1ccccc1Cl)CC(C)C(=O)O.
What is the InChIKey of 3-[[2-(2-chloroanilino)-2-oxoethyl]-ethylamino]-2-methylpropanoic acid?
The InChIKey is BRXMHHIHZKVHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-3-17(8-10(2)14(19)20)9-13(18)16-12-7-5-4-6-11(12)15/h4-7,10H,3,8-9H2,1-2H3,(H,16,18)(H,19,20).
What are the key properties of 3-[[2-(2-chloroanilino)-2-oxoethyl]-ethylamino]-2-methylpropanoic acid?
3-[[2-(2-chloroanilino)-2-oxoethyl]-ethylamino]-2-methylpropanoic acid has a molecular weight of 298.77 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-chloroanilino)-2-oxoethyl]-ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 62852075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).