3-(4-hydroxybut-1-ynyl)-N-[2-(1H-imidazol-5-yl)ethyl]benzamide

C16H17N3O2 — CID 65231169

IUPAC3-(4-hydroxybut-1-ynyl)-N-[2-(1H-imidazol-5-yl)ethyl]benzamide
SMILESO=C(NCCc1cnc[nH]1)c1cccc(C#CCCO)c1
InChIInChI=1S/C16H17N3O2/c20-9-2-1-4-13-5-3-6-14(10-13)16(21)18-8-7-15-11-17-12-19-15/h3,5-6,10-12,20H,2,7-9H2,(H,17,19)(H,18,21)
InChIKeyBOYDEOCJGXZCCR-UHFFFAOYSA-N
MW283.33 g/mol
LogP1.12
Rot. Bonds5

About 3-(4-hydroxybut-1-ynyl)-N-[2-(1H-imidazol-5-yl)ethyl]benzamide

3-(4-hydroxybut-1-ynyl)-N-[2-(1H-imidazol-5-yl)ethyl]benzamide (PubChem CID 65231169) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 3-(4-hydroxybut-1-ynyl)-N-[2-(1H-imidazol-5-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-(4-hydroxybut-1-ynyl)-N-[2-(1H-imidazol-5-yl)ethyl]benzamide
PubChem CID65231169
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name3-(4-hydroxybut-1-ynyl)-N-[2-(1H-imidazol-5-yl)ethyl]benzamide
SMILESO=C(NCCc1cnc[nH]1)c1cccc(C#CCCO)c1
InChIInChI=1S/C16H17N3O2/c20-9-2-1-4-13-5-3-6-14(10-13)16(21)18-8-7-15-11-17-12-19-15/h3,5-6,10-12,20H,2,7-9H2,(H,17,19)(H,18,21)
InChIKeyBOYDEOCJGXZCCR-UHFFFAOYSA-N
XLogP1.12
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(4-hydroxybut-1-ynyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-methylthiophene-2-carboxamide
CID 79978528
3-[3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]prop-2-enoic acid
CID 77061481
N-(2-cyclopentylethyl)-3-(4-hydroxybut-1-ynyl)benzamide
CID 60920511
3-(3-hydroxy-3-methylbutyl)-N-[2-(1H-imidazol-5-yl)ethyl]benzamide
CID 70765860
4-(hydroxymethyl)-N-[2-(1H-imidazol-5-yl)ethyl]benzamide
CID 65231177
N-[2-(1H-imidazol-5-yl)ethyl]-3-phenylprop-2-ynamide
CID 65231264
3-(3-aminoprop-1-ynyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-methylbenzamide
CID 81460605
3-chloro-4-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-5-ylmethyl)benzamide
CID 81292108
2-(3-hydroxyprop-1-ynyl)-N-[2-(1H-imidazol-5-yl)ethyl]benzamide
CID 65231168
3-(4-hydroxybut-1-ynyl)-N-(2-methyl-3-methylsulfanylpropyl)benzamide
CID 63958188
3-(4-hydroxybut-1-ynyl)-N-pyrazin-2-ylbenzamide
CID 60817360
2-hydrazinyl-N-[2-(1H-imidazol-5-yl)ethyl]pyridine-4-carboxamide
CID 65236308

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxybut-1-ynyl)-N-[2-(1H-imidazol-5-yl)ethyl]benzamide?
The IUPAC name of 3-(4-hydroxybut-1-ynyl)-N-[2-(1H-imidazol-5-yl)ethyl]benzamide (CID 65231169) is 3-(4-hydroxybut-1-ynyl)-N-[2-(1H-imidazol-5-yl)ethyl]benzamide.
What is the SMILES notation for 3-(4-hydroxybut-1-ynyl)-N-[2-(1H-imidazol-5-yl)ethyl]benzamide?
The canonical SMILES for 3-(4-hydroxybut-1-ynyl)-N-[2-(1H-imidazol-5-yl)ethyl]benzamide is O=C(NCCc1cnc[nH]1)c1cccc(C#CCCO)c1.
What is the InChIKey of 3-(4-hydroxybut-1-ynyl)-N-[2-(1H-imidazol-5-yl)ethyl]benzamide?
The InChIKey is BOYDEOCJGXZCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c20-9-2-1-4-13-5-3-6-14(10-13)16(21)18-8-7-15-11-17-12-19-15/h3,5-6,10-12,20H,2,7-9H2,(H,17,19)(H,18,21).
What are the key properties of 3-(4-hydroxybut-1-ynyl)-N-[2-(1H-imidazol-5-yl)ethyl]benzamide?
3-(4-hydroxybut-1-ynyl)-N-[2-(1H-imidazol-5-yl)ethyl]benzamide has a molecular weight of 283.33 g/mol, XLogP of 1.12, 5 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-[2-(1H-imidazol-5-yl)ethyl]benzamide is sourced from PubChem (CID 65231169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).