3-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-4-methylbenzamide

C16H17N3O2 — CID 81458928

IUPAC3-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)NCc2ncc[nH]2)cc1C#CCCO
InChIInChI=1S/C16H17N3O2/c1-12-5-6-14(10-13(12)4-2-3-9-20)16(21)19-11-15-17-7-8-18-15/h5-8,10,20H,3,9,11H2,1H3,(H,17,18)(H,19,21)
InChIKeyGGXMYBFQQRFGNF-UHFFFAOYSA-N
MW283.33 g/mol
LogP1.38
Rot. Bonds4

About 3-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-4-methylbenzamide

3-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-4-methylbenzamide (PubChem CID 81458928) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 3-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-4-methylbenzamide.

Molecular Properties

Compound Name3-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-4-methylbenzamide
PubChem CID81458928
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name3-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)NCc2ncc[nH]2)cc1C#CCCO
InChIInChI=1S/C16H17N3O2/c1-12-5-6-14(10-13(12)4-2-3-9-20)16(21)19-11-15-17-7-8-18-15/h5-8,10,20H,3,9,11H2,1H3,(H,17,18)(H,19,21)
InChIKeyGGXMYBFQQRFGNF-UHFFFAOYSA-N
XLogP1.38
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-4-methylbenzamide?
The IUPAC name of 3-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-4-methylbenzamide (CID 81458928) is 3-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-4-methylbenzamide.
What is the SMILES notation for 3-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-4-methylbenzamide?
The canonical SMILES for 3-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-4-methylbenzamide is Cc1ccc(C(=O)NCc2ncc[nH]2)cc1C#CCCO.
What is the InChIKey of 3-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-4-methylbenzamide?
The InChIKey is GGXMYBFQQRFGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-12-5-6-14(10-13(12)4-2-3-9-20)16(21)19-11-15-17-7-8-18-15/h5-8,10,20H,3,9,11H2,1H3,(H,17,18)(H,19,21).
What are the key properties of 3-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-4-methylbenzamide?
3-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-4-methylbenzamide has a molecular weight of 283.33 g/mol, XLogP of 1.38, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-4-methylbenzamide is sourced from PubChem (CID 81458928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).