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

C15H15FN4O — CID 65231306

IUPAC2-(3-aminoprop-1-ynyl)-4-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]benzamide
SMILESNCC#Cc1cc(F)ccc1C(=O)NCCc1cnc[nH]1
InChIInChI=1S/C15H15FN4O/c16-12-3-4-14(11(8-12)2-1-6-17)15(21)19-7-5-13-9-18-10-20-13/h3-4,8-10H,5-7,17H2,(H,18,20)(H,19,21)
InChIKeyBYWLASOUBOYANA-UHFFFAOYSA-N
MW286.31 g/mol
LogP0.83
Rot. Bonds4

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

2-(3-aminoprop-1-ynyl)-4-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]benzamide (PubChem CID 65231306) has the molecular formula C15H15FN4O and a molecular weight of 286.31 g/mol. Its IUPAC name is 2-(3-aminoprop-1-ynyl)-4-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]benzamide.

Molecular Properties

Compound Name2-(3-aminoprop-1-ynyl)-4-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]benzamide
PubChem CID65231306
Molecular FormulaC15H15FN4O
Molecular Weight286.31 g/mol
Exact Mass286.12
IUPAC Name2-(3-aminoprop-1-ynyl)-4-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]benzamide
SMILESNCC#Cc1cc(F)ccc1C(=O)NCCc1cnc[nH]1
InChIInChI=1S/C15H15FN4O/c16-12-3-4-14(11(8-12)2-1-6-17)15(21)19-7-5-13-9-18-10-20-13/h3-4,8-10H,5-7,17H2,(H,18,20)(H,19,21)
InChIKeyBYWLASOUBOYANA-UHFFFAOYSA-N
XLogP0.83
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 50.83
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-fluoro-2-(3-hydroxyprop-1-ynyl)-N-[2-(1H-imidazol-5-yl)ethyl]benzamide
CID 65231720
3-(3-aminoprop-1-ynyl)-N-[2-(1H-imidazol-5-yl)ethyl]pyridine-4-carboxamide
CID 66472455
3-(3-aminoprop-1-ynyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-methylbenzamide
CID 81460605
2-(3-aminoprop-1-ynyl)-4-fluoro-N-(2-methylsulfanylethyl)benzamide
CID 63958382
2-(3-aminoprop-1-ynyl)-4-fluoro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzamide
CID 106406938
2-(3-aminoprop-1-ynyl)-N-(2-ethoxyethyl)-4-fluorobenzamide
CID 60822238
2-(3-hydroxyprop-1-ynyl)-N-[2-(1H-imidazol-5-yl)ethyl]benzamide
CID 65231168
2-(3-aminoprop-1-ynyl)-4-fluoro-N-[2-(furan-2-yl)ethyl]benzamide
CID 61471024
5-amino-2-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]benzamide
CID 65230532
2-amino-5-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]pyridine-3-carboxamide
CID 114035047
4-chloro-2-ethynyl-N-[2-(1H-imidazol-5-yl)ethyl]benzamide
CID 87493952
2-(3-aminoprop-1-ynyl)-4-fluoro-N-(2-pyrazol-1-ylethyl)benzamide
CID 61461537

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminoprop-1-ynyl)-4-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]benzamide?
The IUPAC name of 2-(3-aminoprop-1-ynyl)-4-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]benzamide (CID 65231306) is 2-(3-aminoprop-1-ynyl)-4-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]benzamide.
What is the SMILES notation for 2-(3-aminoprop-1-ynyl)-4-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]benzamide?
The canonical SMILES for 2-(3-aminoprop-1-ynyl)-4-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]benzamide is NCC#Cc1cc(F)ccc1C(=O)NCCc1cnc[nH]1.
What is the InChIKey of 2-(3-aminoprop-1-ynyl)-4-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]benzamide?
The InChIKey is BYWLASOUBOYANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN4O/c16-12-3-4-14(11(8-12)2-1-6-17)15(21)19-7-5-13-9-18-10-20-13/h3-4,8-10H,5-7,17H2,(H,18,20)(H,19,21).
What are the key properties of 2-(3-aminoprop-1-ynyl)-4-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]benzamide?
2-(3-aminoprop-1-ynyl)-4-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]benzamide has a molecular weight of 286.31 g/mol, XLogP of 0.83, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminoprop-1-ynyl)-4-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]benzamide is sourced from PubChem (CID 65231306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).