2-(3-hydroxyprop-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-5-methylbenzamide

C15H15N3O2 — CID 81112972

IUPAC2-(3-hydroxyprop-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-5-methylbenzamide
SMILESCc1ccc(C#CCO)c(C(=O)NCc2ncc[nH]2)c1
InChIInChI=1S/C15H15N3O2/c1-11-4-5-12(3-2-8-19)13(9-11)15(20)18-10-14-16-6-7-17-14/h4-7,9,19H,8,10H2,1H3,(H,16,17)(H,18,20)
InChIKeyBVTZPASPGLAXNL-UHFFFAOYSA-N
MW269.30 g/mol
LogP0.99
Rot. Bonds3

About 2-(3-hydroxyprop-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-5-methylbenzamide

2-(3-hydroxyprop-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-5-methylbenzamide (PubChem CID 81112972) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is 2-(3-hydroxyprop-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-5-methylbenzamide.

Molecular Properties

Compound Name2-(3-hydroxyprop-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-5-methylbenzamide
PubChem CID81112972
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC Name2-(3-hydroxyprop-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-5-methylbenzamide
SMILESCc1ccc(C#CCO)c(C(=O)NCc2ncc[nH]2)c1
InChIInChI=1S/C15H15N3O2/c1-11-4-5-12(3-2-8-19)13(9-11)15(20)18-10-14-16-6-7-17-14/h4-7,9,19H,8,10H2,1H3,(H,16,17)(H,18,20)
InChIKeyBVTZPASPGLAXNL-UHFFFAOYSA-N
XLogP0.99
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-(3-hydroxyprop-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-5-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-hydroxyprop-1-ynyl)-5-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]benzamide
CID 106376081
3-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-4-methylbenzamide
CID 81458928
N-[2-(dimethylamino)-2-oxoethyl]-2-(3-hydroxyprop-1-ynyl)-5-methylbenzamide
CID 81111802
5-(3-hydroxyprop-1-ynyl)-N-(1H-imidazol-2-ylmethyl)pyridine-2-carboxamide
CID 64525937
2-(3-hydroxyprop-1-ynyl)-5-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 81112176
2-(3-aminoprop-1-ynyl)-5-methyl-N-(pyridazin-3-ylmethyl)benzamide
CID 106897509
2-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-5-ylmethyl)-5-methylbenzamide
CID 81111698
2-(3-hydroxyprop-1-ynyl)-5-methyl-N-pyrimidin-5-ylbenzamide
CID 107589604
2-(3-hydroxyprop-1-ynyl)-5-methyl-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide
CID 81112702
N-(3-ethylpentan-3-yl)-2-(3-hydroxyprop-1-ynyl)-5-methylbenzamide
CID 81111472
N-(2-cyclopentylethyl)-2-(3-hydroxyprop-1-ynyl)-5-methylbenzamide
CID 81111235
2-fluoro-N-[2-(1H-imidazol-2-yl)ethyl]-5-methylbenzamide
CID 113247173

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxyprop-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-5-methylbenzamide?
The IUPAC name of 2-(3-hydroxyprop-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-5-methylbenzamide (CID 81112972) is 2-(3-hydroxyprop-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-5-methylbenzamide.
What is the SMILES notation for 2-(3-hydroxyprop-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-5-methylbenzamide?
The canonical SMILES for 2-(3-hydroxyprop-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-5-methylbenzamide is Cc1ccc(C#CCO)c(C(=O)NCc2ncc[nH]2)c1.
What is the InChIKey of 2-(3-hydroxyprop-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-5-methylbenzamide?
The InChIKey is BVTZPASPGLAXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2/c1-11-4-5-12(3-2-8-19)13(9-11)15(20)18-10-14-16-6-7-17-14/h4-7,9,19H,8,10H2,1H3,(H,16,17)(H,18,20).
What are the key properties of 2-(3-hydroxyprop-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-5-methylbenzamide?
2-(3-hydroxyprop-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-5-methylbenzamide has a molecular weight of 269.30 g/mol, XLogP of 0.99, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxyprop-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-5-methylbenzamide is sourced from PubChem (CID 81112972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).