4-chloro-2-ethynyl-N-[2-(1H-imidazol-5-yl)ethyl]benzamide

C14H12ClN3O — CID 87493952

IUPAC4-chloro-2-ethynyl-N-[2-(1H-imidazol-5-yl)ethyl]benzamide
SMILESC#Cc1cc(Cl)ccc1C(=O)NCCc1cnc[nH]1
InChIInChI=1S/C14H12ClN3O/c1-2-10-7-11(15)3-4-13(10)14(19)17-6-5-12-8-16-9-18-12/h1,3-4,7-9H,5-6H2,(H,16,18)(H,17,19)
InChIKeyIYAYNRYGWZIOPY-UHFFFAOYSA-N
MW273.72 g/mol
LogP2.02
Rot. Bonds4

About 4-chloro-2-ethynyl-N-[2-(1H-imidazol-5-yl)ethyl]benzamide

4-chloro-2-ethynyl-N-[2-(1H-imidazol-5-yl)ethyl]benzamide (PubChem CID 87493952) has the molecular formula C14H12ClN3O and a molecular weight of 273.72 g/mol. Its IUPAC name is 4-chloro-2-ethynyl-N-[2-(1H-imidazol-5-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-chloro-2-ethynyl-N-[2-(1H-imidazol-5-yl)ethyl]benzamide
PubChem CID87493952
Molecular FormulaC14H12ClN3O
Molecular Weight273.72 g/mol
Exact Mass273.07
IUPAC Name4-chloro-2-ethynyl-N-[2-(1H-imidazol-5-yl)ethyl]benzamide
SMILESC#Cc1cc(Cl)ccc1C(=O)NCCc1cnc[nH]1
InChIInChI=1S/C14H12ClN3O/c1-2-10-7-11(15)3-4-13(10)14(19)17-6-5-12-8-16-9-18-12/h1,3-4,7-9H,5-6H2,(H,16,18)(H,17,19)
InChIKeyIYAYNRYGWZIOPY-UHFFFAOYSA-N
XLogP2.02
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-[2-(1H-imidazol-5-yl)ethyl]-2-(propylamino)benzamide
CID 65236480
4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-[2-(1H-imidazol-5-yl)ethyl]benzamide
CID 65231720
2-(3-hydroxyprop-1-ynyl)-N-[2-(1H-imidazol-5-yl)ethyl]benzamide
CID 65231168
3-chloro-N-[2-(1H-imidazol-5-yl)ethyl]pyridine-4-carboxamide
CID 66483968
5-amino-2-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]benzamide
CID 65230532
3-(3-aminoprop-1-ynyl)-N-[2-(1H-imidazol-5-yl)ethyl]pyridine-4-carboxamide
CID 66472455
2-[(4-chlorophenyl)methyl]-N-[2-(1H-imidazol-5-yl)ethyl]benzamide
CID 46987858
2-(3-aminoprop-1-ynyl)-4-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]benzamide
CID 65231306
4,5-difluoro-N-[2-(1H-imidazol-5-yl)ethyl]-2-nitrobenzamide
CID 65232187
2-(4-chlorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-1-oxoisoquinoline-4-carboxamide
CID 71705450
8-chloro-N-[2-(1H-imidazol-5-yl)ethyl]-4-oxo-1H-quinoline-3-carboxamide
CID 91639778
N-[2-(2,4-dichlorophenyl)ethyl]-3-(1H-imidazol-5-yl)propanamide
CID 110697902

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-ethynyl-N-[2-(1H-imidazol-5-yl)ethyl]benzamide?
The IUPAC name of 4-chloro-2-ethynyl-N-[2-(1H-imidazol-5-yl)ethyl]benzamide (CID 87493952) is 4-chloro-2-ethynyl-N-[2-(1H-imidazol-5-yl)ethyl]benzamide.
What is the SMILES notation for 4-chloro-2-ethynyl-N-[2-(1H-imidazol-5-yl)ethyl]benzamide?
The canonical SMILES for 4-chloro-2-ethynyl-N-[2-(1H-imidazol-5-yl)ethyl]benzamide is C#Cc1cc(Cl)ccc1C(=O)NCCc1cnc[nH]1.
What is the InChIKey of 4-chloro-2-ethynyl-N-[2-(1H-imidazol-5-yl)ethyl]benzamide?
The InChIKey is IYAYNRYGWZIOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O/c1-2-10-7-11(15)3-4-13(10)14(19)17-6-5-12-8-16-9-18-12/h1,3-4,7-9H,5-6H2,(H,16,18)(H,17,19).
What are the key properties of 4-chloro-2-ethynyl-N-[2-(1H-imidazol-5-yl)ethyl]benzamide?
4-chloro-2-ethynyl-N-[2-(1H-imidazol-5-yl)ethyl]benzamide has a molecular weight of 273.72 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-ethynyl-N-[2-(1H-imidazol-5-yl)ethyl]benzamide is sourced from PubChem (CID 87493952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).