4-chloro-2-[ethyl-[2-(methylamino)-2-oxoethyl]amino]benzoic acid

C12H15ClN2O3 — CID 114845016

IUPAC4-chloro-2-[ethyl-[2-(methylamino)-2-oxoethyl]amino]benzoic acid
SMILESCCN(CC(=O)NC)c1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C12H15ClN2O3/c1-3-15(7-11(16)14-2)10-6-8(13)4-5-9(10)12(17)18/h4-6H,3,7H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyOHWIXNXHWHEGKR-UHFFFAOYSA-N
MW270.72 g/mol
LogP1.61
Rot. Bonds5

About 4-chloro-2-[ethyl-[2-(methylamino)-2-oxoethyl]amino]benzoic acid

4-chloro-2-[ethyl-[2-(methylamino)-2-oxoethyl]amino]benzoic acid (PubChem CID 114845016) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is 4-chloro-2-[ethyl-[2-(methylamino)-2-oxoethyl]amino]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[ethyl-[2-(methylamino)-2-oxoethyl]amino]benzoic acid
PubChem CID114845016
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC Name4-chloro-2-[ethyl-[2-(methylamino)-2-oxoethyl]amino]benzoic acid
SMILESCCN(CC(=O)NC)c1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C12H15ClN2O3/c1-3-15(7-11(16)14-2)10-6-8(13)4-5-9(10)12(17)18/h4-6H,3,7H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyOHWIXNXHWHEGKR-UHFFFAOYSA-N
XLogP1.61
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[ethyl-[2-(methylamino)-2-oxoethyl]amino]benzoic acid?
The IUPAC name of 4-chloro-2-[ethyl-[2-(methylamino)-2-oxoethyl]amino]benzoic acid (CID 114845016) is 4-chloro-2-[ethyl-[2-(methylamino)-2-oxoethyl]amino]benzoic acid.
What is the SMILES notation for 4-chloro-2-[ethyl-[2-(methylamino)-2-oxoethyl]amino]benzoic acid?
The canonical SMILES for 4-chloro-2-[ethyl-[2-(methylamino)-2-oxoethyl]amino]benzoic acid is CCN(CC(=O)NC)c1cc(Cl)ccc1C(=O)O.
What is the InChIKey of 4-chloro-2-[ethyl-[2-(methylamino)-2-oxoethyl]amino]benzoic acid?
The InChIKey is OHWIXNXHWHEGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3/c1-3-15(7-11(16)14-2)10-6-8(13)4-5-9(10)12(17)18/h4-6H,3,7H2,1-2H3,(H,14,16)(H,17,18).
What are the key properties of 4-chloro-2-[ethyl-[2-(methylamino)-2-oxoethyl]amino]benzoic acid?
4-chloro-2-[ethyl-[2-(methylamino)-2-oxoethyl]amino]benzoic acid has a molecular weight of 270.72 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[ethyl-[2-(methylamino)-2-oxoethyl]amino]benzoic acid is sourced from PubChem (CID 114845016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).