2-chloro-4-[[2-(ethylamino)-2-oxoethyl]carbamoylamino]benzoic acid

C12H14ClN3O4 — CID 61399201

IUPAC2-chloro-4-[[2-(ethylamino)-2-oxoethyl]carbamoylamino]benzoic acid
SMILESCCNC(=O)CNC(=O)Nc1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C12H14ClN3O4/c1-2-14-10(17)6-15-12(20)16-7-3-4-8(11(18)19)9(13)5-7/h3-5H,2,6H2,1H3,(H,14,17)(H,18,19)(H2,15,16,20)
InChIKeyIFUHOJMFBXXRST-UHFFFAOYSA-N
MW299.71 g/mol
LogP1.30
Rot. Bonds5

About 2-chloro-4-[[2-(ethylamino)-2-oxoethyl]carbamoylamino]benzoic acid

2-chloro-4-[[2-(ethylamino)-2-oxoethyl]carbamoylamino]benzoic acid (PubChem CID 61399201) has the molecular formula C12H14ClN3O4 and a molecular weight of 299.71 g/mol. Its IUPAC name is 2-chloro-4-[[2-(ethylamino)-2-oxoethyl]carbamoylamino]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[[2-(ethylamino)-2-oxoethyl]carbamoylamino]benzoic acid
PubChem CID61399201
Molecular FormulaC12H14ClN3O4
Molecular Weight299.71 g/mol
Exact Mass299.07
IUPAC Name2-chloro-4-[[2-(ethylamino)-2-oxoethyl]carbamoylamino]benzoic acid
SMILESCCNC(=O)CNC(=O)Nc1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C12H14ClN3O4/c1-2-14-10(17)6-15-12(20)16-7-3-4-8(11(18)19)9(13)5-7/h3-5H,2,6H2,1H3,(H,14,17)(H,18,19)(H2,15,16,20)
InChIKeyIFUHOJMFBXXRST-UHFFFAOYSA-N
XLogP1.30
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.71
LogP ≤ 51.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-[2-[ethyl(methyl)amino]ethylcarbamoylamino]benzoic acid
CID 62636703
2-chloro-4-[2-(methanesulfonamido)ethylcarbamoylamino]benzoic acid
CID 61399177
2-chloro-4-(pyridin-4-ylmethylcarbamoylamino)benzoic acid
CID 61398635
2-methyl-5-[[2-oxo-2-(propylamino)ethyl]carbamoylamino]benzoic acid
CID 63653190
2-[[2-[(3,4-dichlorophenyl)carbamoylamino]acetyl]amino]pentanoic acid
CID 126563751
2-chloro-4-(3-methylpentanoylamino)benzoic acid
CID 114873676
2-chloro-4-[(4-ethoxycarbonylphenyl)carbamoylamino]benzoic acid
CID 143182996
4-[2-(azepan-1-yl)ethylcarbamoylamino]-2-chloro-N-ethylbenzamide
CID 118775045
4-(3-aminobutanoylamino)-2-chlorobenzoic acid
CID 61399027
2-chloro-4-(3-methylbutan-2-ylcarbamoylamino)benzoic acid
CID 61398725
2-chloro-4-(4-methylpentan-2-ylcarbamoylamino)benzoic acid
CID 61399288
4-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-2-chlorobenzoic acid
CID 115432438

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[2-(ethylamino)-2-oxoethyl]carbamoylamino]benzoic acid?
The IUPAC name of 2-chloro-4-[[2-(ethylamino)-2-oxoethyl]carbamoylamino]benzoic acid (CID 61399201) is 2-chloro-4-[[2-(ethylamino)-2-oxoethyl]carbamoylamino]benzoic acid.
What is the SMILES notation for 2-chloro-4-[[2-(ethylamino)-2-oxoethyl]carbamoylamino]benzoic acid?
The canonical SMILES for 2-chloro-4-[[2-(ethylamino)-2-oxoethyl]carbamoylamino]benzoic acid is CCNC(=O)CNC(=O)Nc1ccc(C(=O)O)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[[2-(ethylamino)-2-oxoethyl]carbamoylamino]benzoic acid?
The InChIKey is IFUHOJMFBXXRST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O4/c1-2-14-10(17)6-15-12(20)16-7-3-4-8(11(18)19)9(13)5-7/h3-5H,2,6H2,1H3,(H,14,17)(H,18,19)(H2,15,16,20).
What are the key properties of 2-chloro-4-[[2-(ethylamino)-2-oxoethyl]carbamoylamino]benzoic acid?
2-chloro-4-[[2-(ethylamino)-2-oxoethyl]carbamoylamino]benzoic acid has a molecular weight of 299.71 g/mol, XLogP of 1.30, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[2-(ethylamino)-2-oxoethyl]carbamoylamino]benzoic acid is sourced from PubChem (CID 61399201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).