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

C13H17ClN2O3 — CID 81152000

IUPAC3-chloro-4-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]benzoic acid
SMILESCCNC(=O)CN(CC)c1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C13H17ClN2O3/c1-3-15-12(17)8-16(4-2)11-6-5-9(13(18)19)7-10(11)14/h5-7H,3-4,8H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyQYTNOZBCFJOHRP-UHFFFAOYSA-N
MW284.74 g/mol
LogP2.00
Rot. Bonds6

About 3-chloro-4-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]benzoic acid

3-chloro-4-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]benzoic acid (PubChem CID 81152000) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is 3-chloro-4-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]benzoic acid
PubChem CID81152000
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name3-chloro-4-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]benzoic acid
SMILESCCNC(=O)CN(CC)c1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C13H17ClN2O3/c1-3-15-12(17)8-16(4-2)11-6-5-9(13(18)19)7-10(11)14/h5-7H,3-4,8H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyQYTNOZBCFJOHRP-UHFFFAOYSA-N
XLogP2.00
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
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

3-chloro-4-[3-(diethylamino)propyl-ethylamino]benzoic acid
CID 102994616
2-[2-chloro-4-[(cyclopropylamino)methyl]-N-ethylanilino]-N-ethylacetamide
CID 81144235
3-chloro-4-[ethyl(thiophen-2-ylmethyl)amino]benzoic acid
CID 55181040
3-amino-4-[[2-(butylamino)-2-oxoethyl]-ethylamino]benzoic acid
CID 63119071
3-chloro-4-[2-(dimethylamino)ethyl-propylamino]benzoic acid
CID 63088812
2-(4-carbamothioyl-2-chloro-N-ethylanilino)-N-propan-2-ylacetamide
CID 63087465
2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]pyrimidine-5-carboxylic acid
CID 113387735
2-(2-amino-N-ethyl-4-methylanilino)-N-ethylacetamide
CID 54987046
3-chloro-4-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid
CID 81151891
2-[[2-(3,4-dichlorophenyl)-2-oxoethyl]-methylamino]-N-ethylacetamide
CID 62035140
2-(4-amino-N-ethyl-2-fluoroanilino)-N-ethylacetamide
CID 54986995
5-chloro-6-[[2-(ethylamino)-2-oxoethyl]-methylamino]pyridine-3-carboxylic acid
CID 54980980

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]benzoic acid?
The IUPAC name of 3-chloro-4-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]benzoic acid (CID 81152000) is 3-chloro-4-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]benzoic acid.
What is the SMILES notation for 3-chloro-4-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]benzoic acid?
The canonical SMILES for 3-chloro-4-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]benzoic acid is CCNC(=O)CN(CC)c1ccc(C(=O)O)cc1Cl.
What is the InChIKey of 3-chloro-4-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]benzoic acid?
The InChIKey is QYTNOZBCFJOHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-3-15-12(17)8-16(4-2)11-6-5-9(13(18)19)7-10(11)14/h5-7H,3-4,8H2,1-2H3,(H,15,17)(H,18,19).
What are the key properties of 3-chloro-4-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]benzoic acid?
3-chloro-4-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]benzoic acid has a molecular weight of 284.74 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]benzoic acid is sourced from PubChem (CID 81152000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).