3-chloro-4-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid

C13H17ClN2O3 — CID 81151891

IUPAC3-chloro-4-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid
SMILESCC(C)NC(=O)CN(C)c1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C13H17ClN2O3/c1-8(2)15-12(17)7-16(3)11-5-4-9(13(18)19)6-10(11)14/h4-6,8H,7H2,1-3H3,(H,15,17)(H,18,19)
InChIKeyLCONZIYXJDFBSE-UHFFFAOYSA-N
MW284.74 g/mol
LogP2.00
Rot. Bonds5

About 3-chloro-4-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid

3-chloro-4-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid (PubChem CID 81151891) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is 3-chloro-4-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid
PubChem CID81151891
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name3-chloro-4-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid
SMILESCC(C)NC(=O)CN(C)c1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C13H17ClN2O3/c1-8(2)15-12(17)7-16(3)11-5-4-9(13(18)19)6-10(11)14/h4-6,8H,7H2,1-3H3,(H,15,17)(H,18,19)
InChIKeyLCONZIYXJDFBSE-UHFFFAOYSA-N
XLogP2.00
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-nitrobenzoic acid
CID 45320146
2-[(3-chloro-4-pyridinyl)-methylamino]-N-propan-2-ylacetamide
CID 71977838
2-(4-carbamothioyl-2-chloro-N-ethylanilino)-N-propan-2-ylacetamide
CID 63087465
2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid
CID 55037894
2-(4-amino-N,2-dimethylanilino)-N-propan-2-ylacetamide
CID 55005109
3-[[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]benzoic acid
CID 54940692
2-(4-amino-5-chloro-N,2-dimethylanilino)-N-propan-2-ylacetamide
CID 115554773
2-[4-chloro-2-(ethylaminomethyl)-N-methylanilino]-N-propan-2-ylacetamide
CID 114850041
3-chloro-4-[(2-chlorophenyl)methyl-methylamino]benzoic acid
CID 63514701
2-[[2-(4-chlorophenyl)-2-oxoethyl]-methylamino]-N-propan-2-ylacetamide
CID 62035213
2-(N-acetyl-2,4-dichloroanilino)-N-propan-2-ylacetamide
CID 113179538
3-chloro-4-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]benzoic acid
CID 81152000

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid?
The IUPAC name of 3-chloro-4-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid (CID 81151891) is 3-chloro-4-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid.
What is the SMILES notation for 3-chloro-4-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid?
The canonical SMILES for 3-chloro-4-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid is CC(C)NC(=O)CN(C)c1ccc(C(=O)O)cc1Cl.
What is the InChIKey of 3-chloro-4-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid?
The InChIKey is LCONZIYXJDFBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-8(2)15-12(17)7-16(3)11-5-4-9(13(18)19)6-10(11)14/h4-6,8H,7H2,1-3H3,(H,15,17)(H,18,19).
What are the key properties of 3-chloro-4-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid?
3-chloro-4-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid has a molecular weight of 284.74 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid is sourced from PubChem (CID 81151891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).