2-chloro-5-[1-(dimethylamino)propan-2-ylcarbamoylamino]benzoic acid

C13H18ClN3O3 — CID 82937671

IUPAC2-chloro-5-[1-(dimethylamino)propan-2-ylcarbamoylamino]benzoic acid
SMILESCC(CN(C)C)NC(=O)Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C13H18ClN3O3/c1-8(7-17(2)3)15-13(20)16-9-4-5-11(14)10(6-9)12(18)19/h4-6,8H,7H2,1-3H3,(H,18,19)(H2,15,16,20)
InChIKeyXTQJQROSWUYFOP-UHFFFAOYSA-N
MW299.76 g/mol
LogP2.11
Rot. Bonds5

About 2-chloro-5-[1-(dimethylamino)propan-2-ylcarbamoylamino]benzoic acid

2-chloro-5-[1-(dimethylamino)propan-2-ylcarbamoylamino]benzoic acid (PubChem CID 82937671) has the molecular formula C13H18ClN3O3 and a molecular weight of 299.76 g/mol. Its IUPAC name is 2-chloro-5-[1-(dimethylamino)propan-2-ylcarbamoylamino]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[1-(dimethylamino)propan-2-ylcarbamoylamino]benzoic acid
PubChem CID82937671
Molecular FormulaC13H18ClN3O3
Molecular Weight299.76 g/mol
Exact Mass299.10
IUPAC Name2-chloro-5-[1-(dimethylamino)propan-2-ylcarbamoylamino]benzoic acid
SMILESCC(CN(C)C)NC(=O)Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C13H18ClN3O3/c1-8(7-17(2)3)15-13(20)16-9-4-5-11(14)10(6-9)12(18)19/h4-6,8H,7H2,1-3H3,(H,18,19)(H2,15,16,20)
InChIKeyXTQJQROSWUYFOP-UHFFFAOYSA-N
XLogP2.11
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-[1-(dimethylamino)propan-2-ylcarbamoylamino]-2,3-dimethylbenzoic acid
CID 82939834
5-chloro-2-[1-(dimethylamino)propan-2-ylcarbamoylamino]benzoic acid
CID 82938792
2-chloro-4-(4-methylpentan-2-ylcarbamoylamino)benzoic acid
CID 61399288
1-(4-bromophenyl)-3-[1-(dimethylamino)propan-2-yl]urea
CID 163286341
1-(3,4-dichlorophenyl)-3-[2-(dimethylamino)-1-phenylethyl]urea
CID 24528764
2-[1-(dimethylamino)propan-2-ylcarbamoylamino]-5-iodobenzoic acid
CID 82938911
2-[1-(dimethylamino)propan-2-ylcarbamoylamino]-5-fluorobenzoic acid
CID 82937403
1-(3,4-dichlorophenyl)-3-(1-hydroxypropan-2-yl)urea
CID 43417317
2-chloro-5-(2-ethylbutanoylamino)benzoic acid
CID 60778386
2-chloro-5-(2-hydroxypropanoylamino)benzoic acid
CID 83768315
2-chloro-5-(2-chloropropanoylamino)benzoic acid
CID 43701854
2-chloro-5-[[methyl(pentan-2-yl)carbamoyl]amino]benzoic acid
CID 61201406

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[1-(dimethylamino)propan-2-ylcarbamoylamino]benzoic acid?
The IUPAC name of 2-chloro-5-[1-(dimethylamino)propan-2-ylcarbamoylamino]benzoic acid (CID 82937671) is 2-chloro-5-[1-(dimethylamino)propan-2-ylcarbamoylamino]benzoic acid.
What is the SMILES notation for 2-chloro-5-[1-(dimethylamino)propan-2-ylcarbamoylamino]benzoic acid?
The canonical SMILES for 2-chloro-5-[1-(dimethylamino)propan-2-ylcarbamoylamino]benzoic acid is CC(CN(C)C)NC(=O)Nc1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-5-[1-(dimethylamino)propan-2-ylcarbamoylamino]benzoic acid?
The InChIKey is XTQJQROSWUYFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O3/c1-8(7-17(2)3)15-13(20)16-9-4-5-11(14)10(6-9)12(18)19/h4-6,8H,7H2,1-3H3,(H,18,19)(H2,15,16,20).
What are the key properties of 2-chloro-5-[1-(dimethylamino)propan-2-ylcarbamoylamino]benzoic acid?
2-chloro-5-[1-(dimethylamino)propan-2-ylcarbamoylamino]benzoic acid has a molecular weight of 299.76 g/mol, XLogP of 2.11, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[1-(dimethylamino)propan-2-ylcarbamoylamino]benzoic acid is sourced from PubChem (CID 82937671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).