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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Related Compounds

4-[3-[(1S)-1-hydroxyethyl]phenyl]-N-[3-(2-methylimidazol-1-yl)propyl]benzamide
CID 126427722
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(2-methylimidazol-1-yl)propyl]benzamide
CID 55958214
4-(4-tert-butylphenoxy)-N-[3-(2-methylimidazol-1-yl)propyl]butanamide
CID 55957830
N-[3-(2-methylimidazol-1-yl)propyl]-2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carboxamide
CID 119041239
5-amino-2-methyl-N-[4-(2-methylimidazol-1-yl)butyl]benzamide;dihydrochloride
CID 120647272
N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-3-(3-hydroxy-3-methylbut-1-ynyl)benzamide
CID 50961798
3-methyl-N-(3-pyrazol-1-ylpropyl)benzamide
CID 19332230
3-[3-(acetamidomethyl)phenyl]-N-[3-(2-methylimidazol-1-yl)propyl]pyridine-2-carboxamide
CID 110122093
3-cyano-N-[(1-methylimidazol-2-yl)methyl]benzamide
CID 55168275
5-[(2-cyanophenoxy)methyl]-N-[3-(2-methylimidazol-1-yl)propyl]furan-2-carboxamide
CID 55958481
3-methoxy-N-methyl-4-[2-[4-(2-methylimidazol-1-yl)butanoylamino]ethyl]benzamide
CID 166428137
1-[3-[[4-[2-(2,3-dichlorophenyl)ethyl-sulfinoamino]benzoyl]amino]propyl]-2-methylimidazole
CID 69492936

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).