2-[[cyclopropyl-[(4-hydroxyphenyl)methyl]amino]methyl]-3-methylimidazole-4-carboxylic acid

C16H19N3O3 — CID 167836856

IUPAC2-[[cyclopropyl-[(4-hydroxyphenyl)methyl]amino]methyl]-3-methylimidazole-4-carboxylic acid
SMILESCn1c(C(=O)O)cnc1CN(Cc1ccc(O)cc1)C1CC1
InChIInChI=1S/C16H19N3O3/c1-18-14(16(21)22)8-17-15(18)10-19(12-4-5-12)9-11-2-6-13(20)7-3-11/h2-3,6-8,12,20H,4-5,9-10H2,1H3,(H,21,22)
InChIKeyCJMGSKYCFWCVGS-UHFFFAOYSA-N
MW301.35 g/mol
LogP1.99
Rot. Bonds6

About 2-[[cyclopropyl-[(4-hydroxyphenyl)methyl]amino]methyl]-3-methylimidazole-4-carboxylic acid

2-[[cyclopropyl-[(4-hydroxyphenyl)methyl]amino]methyl]-3-methylimidazole-4-carboxylic acid (PubChem CID 167836856) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is 2-[[cyclopropyl-[(4-hydroxyphenyl)methyl]amino]methyl]-3-methylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[cyclopropyl-[(4-hydroxyphenyl)methyl]amino]methyl]-3-methylimidazole-4-carboxylic acid
PubChem CID167836856
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name2-[[cyclopropyl-[(4-hydroxyphenyl)methyl]amino]methyl]-3-methylimidazole-4-carboxylic acid
SMILESCn1c(C(=O)O)cnc1CN(Cc1ccc(O)cc1)C1CC1
InChIInChI=1S/C16H19N3O3/c1-18-14(16(21)22)8-17-15(18)10-19(12-4-5-12)9-11-2-6-13(20)7-3-11/h2-3,6-8,12,20H,4-5,9-10H2,1H3,(H,21,22)
InChIKeyCJMGSKYCFWCVGS-UHFFFAOYSA-N
XLogP1.99
TPSA78.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[cyclopropyl-[(2-ethylpyrimidin-5-yl)methyl]amino]methyl]phenol
CID 135106529
2-(hydroxymethyl)-3-methylimidazole-4-carboxylic acid
CID 117188464
2-[cyclopropyl-[(4-ethylphenyl)methyl]amino]acetic acid;hydrochloride
CID 170903356
2-[(4-methoxyphenoxy)methyl]-3-methylimidazole-4-carboxylic acid
CID 117188427
2-[cyclopentyl-[(4-hydroxyphenyl)methyl]amino]acetamide
CID 82973746
3-[cyclopropyl-[(4-methoxycarbonylphenyl)methyl]amino]propanoic acid
CID 65054438
4-[[cyclobutyl(2-hydroxyethyl)amino]methyl]phenol
CID 102809822
4-[[2-chloroethyl(cyclobutyl)amino]methyl]phenol
CID 102861348
2-[cyclopropyl(pyridin-4-ylmethyl)amino]acetic acid;dihydrochloride
CID 132891596
4-[[cyclopropyl(2-methylpropyl)amino]methyl]benzoic acid;hydrochloride
CID 138805610
4-[[cyclopropyl-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]methyl]benzoic acid
CID 122034028
2-[cyclopropylmethyl-[(4-hydroxyphenyl)methyl]amino]-1,3-thiazole-5-carboxylic acid
CID 154771465

Frequently Asked Questions

What is the IUPAC name of 2-[[cyclopropyl-[(4-hydroxyphenyl)methyl]amino]methyl]-3-methylimidazole-4-carboxylic acid?
The IUPAC name of 2-[[cyclopropyl-[(4-hydroxyphenyl)methyl]amino]methyl]-3-methylimidazole-4-carboxylic acid (CID 167836856) is 2-[[cyclopropyl-[(4-hydroxyphenyl)methyl]amino]methyl]-3-methylimidazole-4-carboxylic acid.
What is the SMILES notation for 2-[[cyclopropyl-[(4-hydroxyphenyl)methyl]amino]methyl]-3-methylimidazole-4-carboxylic acid?
The canonical SMILES for 2-[[cyclopropyl-[(4-hydroxyphenyl)methyl]amino]methyl]-3-methylimidazole-4-carboxylic acid is Cn1c(C(=O)O)cnc1CN(Cc1ccc(O)cc1)C1CC1.
What is the InChIKey of 2-[[cyclopropyl-[(4-hydroxyphenyl)methyl]amino]methyl]-3-methylimidazole-4-carboxylic acid?
The InChIKey is CJMGSKYCFWCVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-18-14(16(21)22)8-17-15(18)10-19(12-4-5-12)9-11-2-6-13(20)7-3-11/h2-3,6-8,12,20H,4-5,9-10H2,1H3,(H,21,22).
What are the key properties of 2-[[cyclopropyl-[(4-hydroxyphenyl)methyl]amino]methyl]-3-methylimidazole-4-carboxylic acid?
2-[[cyclopropyl-[(4-hydroxyphenyl)methyl]amino]methyl]-3-methylimidazole-4-carboxylic acid has a molecular weight of 301.35 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclopropyl-[(4-hydroxyphenyl)methyl]amino]methyl]-3-methylimidazole-4-carboxylic acid is sourced from PubChem (CID 167836856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).