2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-6-methylbenzoic acid

C14H16N4O3 — CID 65231525

IUPAC2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-6-methylbenzoic acid
SMILESCc1cccc(NC(=O)NCCc2cnc[nH]2)c1C(=O)O
InChIInChI=1S/C14H16N4O3/c1-9-3-2-4-11(12(9)13(19)20)18-14(21)16-6-5-10-7-15-8-17-10/h2-4,7-8H,5-6H2,1H3,(H,15,17)(H,19,20)(H2,16,18,21)
InChIKeyYISWIGOLEINIQP-UHFFFAOYSA-N
MW288.31 g/mol
LogP1.78
Rot. Bonds5

About 2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-6-methylbenzoic acid

2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-6-methylbenzoic acid (PubChem CID 65231525) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-6-methylbenzoic acid.

Molecular Properties

Compound Name2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-6-methylbenzoic acid
PubChem CID65231525
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-6-methylbenzoic acid
SMILESCc1cccc(NC(=O)NCCc2cnc[nH]2)c1C(=O)O
InChIInChI=1S/C14H16N4O3/c1-9-3-2-4-11(12(9)13(19)20)18-14(21)16-6-5-10-7-15-8-17-10/h2-4,7-8H,5-6H2,1H3,(H,15,17)(H,19,20)(H2,16,18,21)
InChIKeyYISWIGOLEINIQP-UHFFFAOYSA-N
XLogP1.78
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

2-hydroxy-3-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]benzoic acid
CID 104833760
2-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]phenyl]-N,N-dimethylacetamide
CID 118789686
3-chloro-4-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]benzoic acid
CID 65231714
copper;tetrakis(1-[2-(1H-imidazol-5-yl)ethyl]-3-(4-methylphenyl)urea);dichloride
CID 139185524
1-(3-fluorophenyl)-3-[2-(1H-imidazol-5-yl)ethyl]urea
CID 65231550
1-(2,4-difluorophenyl)-3-[2-(1H-imidazol-5-yl)ethyl]urea
CID 10825620
1-ethyl-3-[2-(1H-imidazol-5-yl)ethyl]urea
CID 65231782
N-(1H-imidazol-5-ylmethyl)-2,6-dimethylbenzamide
CID 113258424
1-[2-(1H-imidazol-5-yl)ethyl]-3-(4-methoxyphenyl)urea
CID 65231458
2-(2,2-difluoroethylcarbamoylamino)-6-methylbenzoic acid
CID 113303927
2-(1H-imidazol-5-yl)-N-(2-methylphenyl)acetamide
CID 110684137
1-[2-(1H-imidazol-5-yl)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)urea
CID 72862193

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-6-methylbenzoic acid?
The IUPAC name of 2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-6-methylbenzoic acid (CID 65231525) is 2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-6-methylbenzoic acid.
What is the SMILES notation for 2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-6-methylbenzoic acid?
The canonical SMILES for 2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-6-methylbenzoic acid is Cc1cccc(NC(=O)NCCc2cnc[nH]2)c1C(=O)O.
What is the InChIKey of 2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-6-methylbenzoic acid?
The InChIKey is YISWIGOLEINIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-9-3-2-4-11(12(9)13(19)20)18-14(21)16-6-5-10-7-15-8-17-10/h2-4,7-8H,5-6H2,1H3,(H,15,17)(H,19,20)(H2,16,18,21).
What are the key properties of 2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-6-methylbenzoic acid?
2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-6-methylbenzoic acid has a molecular weight of 288.31 g/mol, XLogP of 1.78, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-6-methylbenzoic acid is sourced from PubChem (CID 65231525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).