2-chloro-5-[[3-hydroxypropyl(methyl)carbamoyl]amino]benzoic acid

C12H15ClN2O4 — CID 114230397

IUPAC2-chloro-5-[[3-hydroxypropyl(methyl)carbamoyl]amino]benzoic acid
SMILESCN(CCCO)C(=O)Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C12H15ClN2O4/c1-15(5-2-6-16)12(19)14-8-3-4-10(13)9(7-8)11(17)18/h3-4,7,16H,2,5-6H2,1H3,(H,14,19)(H,17,18)
InChIKeyMWKRBXHLOFBMDH-UHFFFAOYSA-N
MW286.71 g/mol
LogP1.88
Rot. Bonds5

About 2-chloro-5-[[3-hydroxypropyl(methyl)carbamoyl]amino]benzoic acid

2-chloro-5-[[3-hydroxypropyl(methyl)carbamoyl]amino]benzoic acid (PubChem CID 114230397) has the molecular formula C12H15ClN2O4 and a molecular weight of 286.71 g/mol. Its IUPAC name is 2-chloro-5-[[3-hydroxypropyl(methyl)carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[[3-hydroxypropyl(methyl)carbamoyl]amino]benzoic acid
PubChem CID114230397
Molecular FormulaC12H15ClN2O4
Molecular Weight286.71 g/mol
Exact Mass286.07
IUPAC Name2-chloro-5-[[3-hydroxypropyl(methyl)carbamoyl]amino]benzoic acid
SMILESCN(CCCO)C(=O)Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C12H15ClN2O4/c1-15(5-2-6-16)12(19)14-8-3-4-10(13)9(7-8)11(17)18/h3-4,7,16H,2,5-6H2,1H3,(H,14,19)(H,17,18)
InChIKeyMWKRBXHLOFBMDH-UHFFFAOYSA-N
XLogP1.88
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.71
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[butyl(methyl)carbamoyl]amino]-2-chlorobenzoic acid
CID 61186407
3-(3,4-dichlorophenyl)-1-(3-hydroxypropyl)-1-methylurea
CID 114230641
5-[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]-2-chlorobenzoic acid
CID 61197673
2-bromo-5-[[methyl-[3-(methylamino)propyl]carbamoyl]amino]benzoic acid
CID 115296982
1-(3-bromopropyl)-3-(3,4-dichlorophenyl)-1-methylurea
CID 106441536
2-chloro-4-[[methyl(3-methylbutyl)carbamoyl]amino]benzoic acid
CID 61429324
2-chloro-5-[[methyl(pentan-2-yl)carbamoyl]amino]benzoic acid
CID 61201406
1-butyl-3-(3,4-dichlorophenyl)-1-methylurea;N-phenylacetamide
CID 174814667
5-[[ethyl(methyl)carbamoyl]amino]-2-methylbenzoic acid
CID 63653015
2-chloro-5-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]benzoic acid
CID 115986761
5-[(2-aminoacetyl)amino]-2-chlorobenzoic acid
CID 43714080
2-hydroxy-5-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]benzoic acid
CID 112662679

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[3-hydroxypropyl(methyl)carbamoyl]amino]benzoic acid?
The IUPAC name of 2-chloro-5-[[3-hydroxypropyl(methyl)carbamoyl]amino]benzoic acid (CID 114230397) is 2-chloro-5-[[3-hydroxypropyl(methyl)carbamoyl]amino]benzoic acid.
What is the SMILES notation for 2-chloro-5-[[3-hydroxypropyl(methyl)carbamoyl]amino]benzoic acid?
The canonical SMILES for 2-chloro-5-[[3-hydroxypropyl(methyl)carbamoyl]amino]benzoic acid is CN(CCCO)C(=O)Nc1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-5-[[3-hydroxypropyl(methyl)carbamoyl]amino]benzoic acid?
The InChIKey is MWKRBXHLOFBMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O4/c1-15(5-2-6-16)12(19)14-8-3-4-10(13)9(7-8)11(17)18/h3-4,7,16H,2,5-6H2,1H3,(H,14,19)(H,17,18).
What are the key properties of 2-chloro-5-[[3-hydroxypropyl(methyl)carbamoyl]amino]benzoic acid?
2-chloro-5-[[3-hydroxypropyl(methyl)carbamoyl]amino]benzoic acid has a molecular weight of 286.71 g/mol, XLogP of 1.88, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[3-hydroxypropyl(methyl)carbamoyl]amino]benzoic acid is sourced from PubChem (CID 114230397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).