3-chloro-4-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-5-ylmethyl)benzamide

C15H14ClN3O2 — CID 81292108

IUPAC3-chloro-4-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-5-ylmethyl)benzamide
SMILESO=C(NCc1cnc[nH]1)c1ccc(C#CCCO)c(Cl)c1
InChIInChI=1S/C15H14ClN3O2/c16-14-7-12(5-4-11(14)3-1-2-6-20)15(21)18-9-13-8-17-10-19-13/h4-5,7-8,10,20H,2,6,9H2,(H,17,19)(H,18,21)
InChIKeyHTDDMYKNFJABIZ-UHFFFAOYSA-N
MW303.75 g/mol
LogP1.73
Rot. Bonds4

About 3-chloro-4-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-5-ylmethyl)benzamide

3-chloro-4-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-5-ylmethyl)benzamide (PubChem CID 81292108) has the molecular formula C15H14ClN3O2 and a molecular weight of 303.75 g/mol. Its IUPAC name is 3-chloro-4-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-5-ylmethyl)benzamide.

Molecular Properties

Compound Name3-chloro-4-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-5-ylmethyl)benzamide
PubChem CID81292108
Molecular FormulaC15H14ClN3O2
Molecular Weight303.75 g/mol
Exact Mass303.08
IUPAC Name3-chloro-4-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-5-ylmethyl)benzamide
SMILESO=C(NCc1cnc[nH]1)c1ccc(C#CCCO)c(Cl)c1
InChIInChI=1S/C15H14ClN3O2/c16-14-7-12(5-4-11(14)3-1-2-6-20)15(21)18-9-13-8-17-10-19-13/h4-5,7-8,10,20H,2,6,9H2,(H,17,19)(H,18,21)
InChIKeyHTDDMYKNFJABIZ-UHFFFAOYSA-N
XLogP1.73
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 51.73
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

4-(3-aminoprop-1-ynyl)-3-chloro-N-(1H-imidazol-5-ylmethyl)benzamide
CID 81307707
2-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-5-ylmethyl)-5-methylbenzamide
CID 81111698
3-chloro-N-(2,2-difluoroethyl)-4-(4-hydroxybut-1-ynyl)benzamide
CID 115408367
3-chloro-4-(4-hydroxybut-1-ynyl)-N-(2-methylpropyl)benzamide
CID 81291077
N-(2-acetamidoethyl)-3-chloro-4-(4-hydroxybut-1-ynyl)benzamide
CID 81291003
N-(4-amino-4-oxobutyl)-3-chloro-4-(4-hydroxybut-1-ynyl)benzamide
CID 81290384
3-chloro-4-(4-hydroxybut-1-ynyl)-N-pyridin-3-ylbenzamide
CID 81288851
3-(4-hydroxybut-1-ynyl)-N-[2-(1H-imidazol-5-yl)ethyl]benzamide
CID 65231169
3-chloro-4-(4-hydroxybut-1-ynyl)-N-(2-methylbutan-2-yl)benzamide
CID 81291243
3-bromo-4-fluoro-N-(1H-imidazol-5-ylmethyl)benzamide
CID 103725236
3-(3-hydroxyprop-1-ynyl)-N-(1H-imidazol-5-ylmethyl)pyridine-2-carboxamide
CID 107522748
N-(1H-imidazol-5-ylmethyl)pyrimidine-5-carboxamide
CID 104628648

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-5-ylmethyl)benzamide?
The IUPAC name of 3-chloro-4-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-5-ylmethyl)benzamide (CID 81292108) is 3-chloro-4-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-5-ylmethyl)benzamide.
What is the SMILES notation for 3-chloro-4-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-5-ylmethyl)benzamide?
The canonical SMILES for 3-chloro-4-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-5-ylmethyl)benzamide is O=C(NCc1cnc[nH]1)c1ccc(C#CCCO)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-5-ylmethyl)benzamide?
The InChIKey is HTDDMYKNFJABIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O2/c16-14-7-12(5-4-11(14)3-1-2-6-20)15(21)18-9-13-8-17-10-19-13/h4-5,7-8,10,20H,2,6,9H2,(H,17,19)(H,18,21).
What are the key properties of 3-chloro-4-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-5-ylmethyl)benzamide?
3-chloro-4-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-5-ylmethyl)benzamide has a molecular weight of 303.75 g/mol, XLogP of 1.73, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-5-ylmethyl)benzamide is sourced from PubChem (CID 81292108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).