3-(3-hydroxy-3-methylbut-1-ynyl)-N-[3-(2-methylimidazol-1-yl)propyl]benzamide

C19H23N3O2 — CID 77087585

IUPAC3-(3-hydroxy-3-methylbut-1-ynyl)-N-[3-(2-methylimidazol-1-yl)propyl]benzamide
SMILESCc1nccn1CCCNC(=O)c1cccc(C#CC(C)(C)O)c1
InChIInChI=1S/C19H23N3O2/c1-15-20-11-13-22(15)12-5-10-21-18(23)17-7-4-6-16(14-17)8-9-19(2,3)24/h4,6-7,11,13-14,24H,5,10,12H2,1-3H3,(H,21,23)
InChIKeyDBPYTBFHJIFJHL-UHFFFAOYSA-N
MW325.41 g/mol
LogP2.13
Rot. Bonds5

About 3-(3-hydroxy-3-methylbut-1-ynyl)-N-[3-(2-methylimidazol-1-yl)propyl]benzamide

3-(3-hydroxy-3-methylbut-1-ynyl)-N-[3-(2-methylimidazol-1-yl)propyl]benzamide (PubChem CID 77087585) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is 3-(3-hydroxy-3-methylbut-1-ynyl)-N-[3-(2-methylimidazol-1-yl)propyl]benzamide.

Molecular Properties

Compound Name3-(3-hydroxy-3-methylbut-1-ynyl)-N-[3-(2-methylimidazol-1-yl)propyl]benzamide
PubChem CID77087585
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name3-(3-hydroxy-3-methylbut-1-ynyl)-N-[3-(2-methylimidazol-1-yl)propyl]benzamide
SMILESCc1nccn1CCCNC(=O)c1cccc(C#CC(C)(C)O)c1
InChIInChI=1S/C19H23N3O2/c1-15-20-11-13-22(15)12-5-10-21-18(23)17-7-4-6-16(14-17)8-9-19(2,3)24/h4,6-7,11,13-14,24H,5,10,12H2,1-3H3,(H,21,23)
InChIKeyDBPYTBFHJIFJHL-UHFFFAOYSA-N
XLogP2.13
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxy-3-methylbut-1-ynyl)-N-[3-(2-methylimidazol-1-yl)propyl]benzamide?
The IUPAC name of 3-(3-hydroxy-3-methylbut-1-ynyl)-N-[3-(2-methylimidazol-1-yl)propyl]benzamide (CID 77087585) is 3-(3-hydroxy-3-methylbut-1-ynyl)-N-[3-(2-methylimidazol-1-yl)propyl]benzamide.
What is the SMILES notation for 3-(3-hydroxy-3-methylbut-1-ynyl)-N-[3-(2-methylimidazol-1-yl)propyl]benzamide?
The canonical SMILES for 3-(3-hydroxy-3-methylbut-1-ynyl)-N-[3-(2-methylimidazol-1-yl)propyl]benzamide is Cc1nccn1CCCNC(=O)c1cccc(C#CC(C)(C)O)c1.
What is the InChIKey of 3-(3-hydroxy-3-methylbut-1-ynyl)-N-[3-(2-methylimidazol-1-yl)propyl]benzamide?
The InChIKey is DBPYTBFHJIFJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2/c1-15-20-11-13-22(15)12-5-10-21-18(23)17-7-4-6-16(14-17)8-9-19(2,3)24/h4,6-7,11,13-14,24H,5,10,12H2,1-3H3,(H,21,23).
What are the key properties of 3-(3-hydroxy-3-methylbut-1-ynyl)-N-[3-(2-methylimidazol-1-yl)propyl]benzamide?
3-(3-hydroxy-3-methylbut-1-ynyl)-N-[3-(2-methylimidazol-1-yl)propyl]benzamide has a molecular weight of 325.41 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxy-3-methylbut-1-ynyl)-N-[3-(2-methylimidazol-1-yl)propyl]benzamide is sourced from PubChem (CID 77087585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).