2-(3-aminoprop-1-ynyl)-N-cycloheptyl-4-fluorobenzamide

C17H21FN2O — CID 60822472

IUPAC2-(3-aminoprop-1-ynyl)-N-cycloheptyl-4-fluorobenzamide
SMILESNCC#Cc1cc(F)ccc1C(=O)NC1CCCCCC1
InChIInChI=1S/C17H21FN2O/c18-14-9-10-16(13(12-14)6-5-11-19)17(21)20-15-7-3-1-2-4-8-15/h9-10,12,15H,1-4,7-8,11,19H2,(H,20,21)
InChIKeyXEXHOIBPNWZGOK-UHFFFAOYSA-N
MW288.37 g/mol
LogP2.59
Rot. Bonds2

About 2-(3-aminoprop-1-ynyl)-N-cycloheptyl-4-fluorobenzamide

2-(3-aminoprop-1-ynyl)-N-cycloheptyl-4-fluorobenzamide (PubChem CID 60822472) has the molecular formula C17H21FN2O and a molecular weight of 288.37 g/mol. Its IUPAC name is 2-(3-aminoprop-1-ynyl)-N-cycloheptyl-4-fluorobenzamide.

Molecular Properties

Compound Name2-(3-aminoprop-1-ynyl)-N-cycloheptyl-4-fluorobenzamide
PubChem CID60822472
Molecular FormulaC17H21FN2O
Molecular Weight288.37 g/mol
Exact Mass288.16
IUPAC Name2-(3-aminoprop-1-ynyl)-N-cycloheptyl-4-fluorobenzamide
SMILESNCC#Cc1cc(F)ccc1C(=O)NC1CCCCCC1
InChIInChI=1S/C17H21FN2O/c18-14-9-10-16(13(12-14)6-5-11-19)17(21)20-15-7-3-1-2-4-8-15/h9-10,12,15H,1-4,7-8,11,19H2,(H,20,21)
InChIKeyXEXHOIBPNWZGOK-UHFFFAOYSA-N
XLogP2.59
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 52.59
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

N-cyclobutyl-4-fluoro-2-(3-hydroxyprop-1-ynyl)benzamide
CID 62416791
2-(3-aminoprop-1-ynyl)-N-cyclohexylbenzamide
CID 54921994
2-(3-aminoprop-1-ynyl)-4-fluoro-N-(2-oxopiperidin-3-yl)benzamide
CID 62092644
2-(3-aminoprop-1-ynyl)-4-fluoro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
CID 80716084
2-amino-N-cycloheptyl-4-fluorobenzamide
CID 55139018
2-(3-aminoprop-1-ynyl)-5-fluoro-N-(thiolan-3-yl)benzamide
CID 103064470
4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(1-methylpiperidin-3-yl)benzamide
CID 61223453
2-(3-aminoprop-1-ynyl)-4-fluoro-N-(5-fluoro-2-pyridinyl)benzamide
CID 65480491
5-(3-aminoprop-1-ynyl)-N-cyclohexyl-2-methylbenzamide
CID 65310682
[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-(azocan-1-yl)methanone
CID 60822124
2-bromo-N-cyclooctyl-4-fluorobenzamide
CID 24693747
2-(3-aminoprop-1-ynyl)-4-fluoro-N-(2-methylsulfanylethyl)benzamide
CID 63958382

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminoprop-1-ynyl)-N-cycloheptyl-4-fluorobenzamide?
The IUPAC name of 2-(3-aminoprop-1-ynyl)-N-cycloheptyl-4-fluorobenzamide (CID 60822472) is 2-(3-aminoprop-1-ynyl)-N-cycloheptyl-4-fluorobenzamide.
What is the SMILES notation for 2-(3-aminoprop-1-ynyl)-N-cycloheptyl-4-fluorobenzamide?
The canonical SMILES for 2-(3-aminoprop-1-ynyl)-N-cycloheptyl-4-fluorobenzamide is NCC#Cc1cc(F)ccc1C(=O)NC1CCCCCC1.
What is the InChIKey of 2-(3-aminoprop-1-ynyl)-N-cycloheptyl-4-fluorobenzamide?
The InChIKey is XEXHOIBPNWZGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O/c18-14-9-10-16(13(12-14)6-5-11-19)17(21)20-15-7-3-1-2-4-8-15/h9-10,12,15H,1-4,7-8,11,19H2,(H,20,21).
What are the key properties of 2-(3-aminoprop-1-ynyl)-N-cycloheptyl-4-fluorobenzamide?
2-(3-aminoprop-1-ynyl)-N-cycloheptyl-4-fluorobenzamide has a molecular weight of 288.37 g/mol, XLogP of 2.59, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminoprop-1-ynyl)-N-cycloheptyl-4-fluorobenzamide is sourced from PubChem (CID 60822472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).