3-chloro-4-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]benzoic acid

C13H13ClN4O3 — CID 65231714

IUPAC3-chloro-4-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]benzoic acid
SMILESO=C(NCCc1cnc[nH]1)Nc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C13H13ClN4O3/c14-10-5-8(12(19)20)1-2-11(10)18-13(21)16-4-3-9-6-15-7-17-9/h1-2,5-7H,3-4H2,(H,15,17)(H,19,20)(H2,16,18,21)
InChIKeySIAJKOBBFAJHFG-UHFFFAOYSA-N
MW308.73 g/mol
LogP2.13
Rot. Bonds5

About 3-chloro-4-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]benzoic acid

3-chloro-4-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]benzoic acid (PubChem CID 65231714) has the molecular formula C13H13ClN4O3 and a molecular weight of 308.73 g/mol. Its IUPAC name is 3-chloro-4-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]benzoic acid
PubChem CID65231714
Molecular FormulaC13H13ClN4O3
Molecular Weight308.73 g/mol
Exact Mass308.07
IUPAC Name3-chloro-4-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]benzoic acid
SMILESO=C(NCCc1cnc[nH]1)Nc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C13H13ClN4O3/c14-10-5-8(12(19)20)1-2-11(10)18-13(21)16-4-3-9-6-15-7-17-9/h1-2,5-7H,3-4H2,(H,15,17)(H,19,20)(H2,16,18,21)
InChIKeySIAJKOBBFAJHFG-UHFFFAOYSA-N
XLogP2.13
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.73
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,4-difluorophenyl)-3-[2-(1H-imidazol-5-yl)ethyl]urea
CID 10825620
2-hydroxy-3-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]benzoic acid
CID 104833760
2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-6-methylbenzoic acid
CID 65231525
4-(but-3-enylcarbamoylamino)-3-chlorobenzoic acid
CID 113465867
1-(3-fluorophenyl)-3-[2-(1H-imidazol-5-yl)ethyl]urea
CID 65231550
2-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]phenyl]-N,N-dimethylacetamide
CID 118789686
1-ethyl-3-[2-(1H-imidazol-5-yl)ethyl]urea
CID 65231782
5-[2-(1H-imidazol-5-yl)ethylcarbamoyl]furan-3-carboxylic acid
CID 104607670
copper;tetrakis(1-[2-(1H-imidazol-5-yl)ethyl]-3-(4-methylphenyl)urea);dichloride
CID 139185524
3-chloro-4-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]benzoic acid
CID 114469438
3-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-methylbutanoic acid
CID 65231716
1-[2-(1H-imidazol-5-yl)ethyl]-3-(4-methoxyphenyl)urea
CID 65231458

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]benzoic acid?
The IUPAC name of 3-chloro-4-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]benzoic acid (CID 65231714) is 3-chloro-4-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]benzoic acid.
What is the SMILES notation for 3-chloro-4-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]benzoic acid?
The canonical SMILES for 3-chloro-4-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]benzoic acid is O=C(NCCc1cnc[nH]1)Nc1ccc(C(=O)O)cc1Cl.
What is the InChIKey of 3-chloro-4-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]benzoic acid?
The InChIKey is SIAJKOBBFAJHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O3/c14-10-5-8(12(19)20)1-2-11(10)18-13(21)16-4-3-9-6-15-7-17-9/h1-2,5-7H,3-4H2,(H,15,17)(H,19,20)(H2,16,18,21).
What are the key properties of 3-chloro-4-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]benzoic acid?
3-chloro-4-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]benzoic acid has a molecular weight of 308.73 g/mol, XLogP of 2.13, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]benzoic acid is sourced from PubChem (CID 65231714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).