3-[(3,4,5-trimethoxyphenyl)methyl]imidazole-4-carboxylic acid;hydrochloride

C14H17ClN2O5 — CID 44597630

IUPAC3-[(3,4,5-trimethoxyphenyl)methyl]imidazole-4-carboxylic acid;hydrochloride
SMILESCOc1cc(Cn2cncc2C(=O)O)cc(OC)c1OC.Cl
InChIInChI=1S/C14H16N2O5.ClH/c1-19-11-4-9(5-12(20-2)13(11)21-3)7-16-8-15-6-10(16)14(17)18;/h4-6,8H,7H2,1-3H3,(H,17,18);1H
InChIKeyGIHOYSHGDSXQRA-UHFFFAOYSA-N
MW328.75 g/mol
LogP2.08
Rot. Bonds6

About 3-[(3,4,5-trimethoxyphenyl)methyl]imidazole-4-carboxylic acid;hydrochloride

3-[(3,4,5-trimethoxyphenyl)methyl]imidazole-4-carboxylic acid;hydrochloride (PubChem CID 44597630) has the molecular formula C14H17ClN2O5 and a molecular weight of 328.75 g/mol. Its IUPAC name is 3-[(3,4,5-trimethoxyphenyl)methyl]imidazole-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name3-[(3,4,5-trimethoxyphenyl)methyl]imidazole-4-carboxylic acid;hydrochloride
PubChem CID44597630
Molecular FormulaC14H17ClN2O5
Molecular Weight328.75 g/mol
Exact Mass328.08
IUPAC Name3-[(3,4,5-trimethoxyphenyl)methyl]imidazole-4-carboxylic acid;hydrochloride
SMILESCOc1cc(Cn2cncc2C(=O)O)cc(OC)c1OC.Cl
InChIInChI=1S/C14H16N2O5.ClH/c1-19-11-4-9(5-12(20-2)13(11)21-3)7-16-8-15-6-10(16)14(17)18;/h4-6,8H,7H2,1-3H3,(H,17,18);1H
InChIKeyGIHOYSHGDSXQRA-UHFFFAOYSA-N
XLogP2.08
TPSA82.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.75
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4,5-trimethoxyphenyl)methyl]imidazole-4-carboxylic acid;hydrochloride?
The IUPAC name of 3-[(3,4,5-trimethoxyphenyl)methyl]imidazole-4-carboxylic acid;hydrochloride (CID 44597630) is 3-[(3,4,5-trimethoxyphenyl)methyl]imidazole-4-carboxylic acid;hydrochloride.
What is the SMILES notation for 3-[(3,4,5-trimethoxyphenyl)methyl]imidazole-4-carboxylic acid;hydrochloride?
The canonical SMILES for 3-[(3,4,5-trimethoxyphenyl)methyl]imidazole-4-carboxylic acid;hydrochloride is COc1cc(Cn2cncc2C(=O)O)cc(OC)c1OC.Cl.
What is the InChIKey of 3-[(3,4,5-trimethoxyphenyl)methyl]imidazole-4-carboxylic acid;hydrochloride?
The InChIKey is GIHOYSHGDSXQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5.ClH/c1-19-11-4-9(5-12(20-2)13(11)21-3)7-16-8-15-6-10(16)14(17)18;/h4-6,8H,7H2,1-3H3,(H,17,18);1H.
What are the key properties of 3-[(3,4,5-trimethoxyphenyl)methyl]imidazole-4-carboxylic acid;hydrochloride?
3-[(3,4,5-trimethoxyphenyl)methyl]imidazole-4-carboxylic acid;hydrochloride has a molecular weight of 328.75 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4,5-trimethoxyphenyl)methyl]imidazole-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 44597630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).