5-chloro-2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]benzoic acid

C12H14ClN3O4 — CID 61197814

IUPAC5-chloro-2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]benzoic acid
SMILESCN(C)C(=O)CNC(=O)Nc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C12H14ClN3O4/c1-16(2)10(17)6-14-12(20)15-9-4-3-7(13)5-8(9)11(18)19/h3-5H,6H2,1-2H3,(H,18,19)(H2,14,15,20)
InChIKeyCOQISKHGAQPMLI-UHFFFAOYSA-N
MW299.71 g/mol
LogP1.25
Rot. Bonds4

About 5-chloro-2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]benzoic acid

5-chloro-2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]benzoic acid (PubChem CID 61197814) has the molecular formula C12H14ClN3O4 and a molecular weight of 299.71 g/mol. Its IUPAC name is 5-chloro-2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]benzoic acid
PubChem CID61197814
Molecular FormulaC12H14ClN3O4
Molecular Weight299.71 g/mol
Exact Mass299.07
IUPAC Name5-chloro-2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]benzoic acid
SMILESCN(C)C(=O)CNC(=O)Nc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C12H14ClN3O4/c1-16(2)10(17)6-14-12(20)15-9-4-3-7(13)5-8(9)11(18)19/h3-5H,6H2,1-2H3,(H,18,19)(H2,14,15,20)
InChIKeyCOQISKHGAQPMLI-UHFFFAOYSA-N
XLogP1.25
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.71
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]benzoic acid
CID 61203622
5-chloro-2-(2-methylpropylcarbamoylamino)benzoic acid
CID 61187936
5-chloro-2-(2-ethoxyethylcarbamoylamino)benzoic acid
CID 61202362
2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-4-fluorobenzoic acid
CID 61199325
4-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylbenzoic acid
CID 61198570
5-chloro-2-(cyclopropylmethylcarbamoylamino)benzoic acid
CID 61182658
5-chloro-2-(3-methylsulfanylpropylcarbamoylamino)benzoic acid
CID 63957725
5-chloro-2-[1-(dimethylamino)propan-2-ylcarbamoylamino]benzoic acid
CID 82938792
5-chloro-2-(4-methylpentylcarbamoylamino)benzoic acid
CID 63548301
3-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-4-methylbenzoic acid
CID 61198572
5-chloro-2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid
CID 61478844
5-chloro-2-(thiophen-3-ylmethylcarbamoylamino)benzoic acid
CID 63244723

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]benzoic acid?
The IUPAC name of 5-chloro-2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]benzoic acid (CID 61197814) is 5-chloro-2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]benzoic acid.
What is the SMILES notation for 5-chloro-2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]benzoic acid?
The canonical SMILES for 5-chloro-2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]benzoic acid is CN(C)C(=O)CNC(=O)Nc1ccc(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]benzoic acid?
The InChIKey is COQISKHGAQPMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O4/c1-16(2)10(17)6-14-12(20)15-9-4-3-7(13)5-8(9)11(18)19/h3-5H,6H2,1-2H3,(H,18,19)(H2,14,15,20).
What are the key properties of 5-chloro-2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]benzoic acid?
5-chloro-2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]benzoic acid has a molecular weight of 299.71 g/mol, XLogP of 1.25, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]benzoic acid is sourced from PubChem (CID 61197814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).