N-butyl-N-ethyl-2-fluoro-4-(4-hydroxybut-1-ynyl)benzamide

C17H22FNO2 — CID 60817532

IUPACN-butyl-N-ethyl-2-fluoro-4-(4-hydroxybut-1-ynyl)benzamide
SMILESCCCCN(CC)C(=O)c1ccc(C#CCCO)cc1F
InChIInChI=1S/C17H22FNO2/c1-3-5-11-19(4-2)17(21)15-10-9-14(13-16(15)18)8-6-7-12-20/h9-10,13,20H,3-5,7,11-12H2,1-2H3
InChIKeyRDPUXUICDGMZLE-UHFFFAOYSA-N
MW291.37 g/mol
LogP2.82
Rot. Bonds6

About N-butyl-N-ethyl-2-fluoro-4-(4-hydroxybut-1-ynyl)benzamide

N-butyl-N-ethyl-2-fluoro-4-(4-hydroxybut-1-ynyl)benzamide (PubChem CID 60817532) has the molecular formula C17H22FNO2 and a molecular weight of 291.37 g/mol. Its IUPAC name is N-butyl-N-ethyl-2-fluoro-4-(4-hydroxybut-1-ynyl)benzamide.

Molecular Properties

Compound NameN-butyl-N-ethyl-2-fluoro-4-(4-hydroxybut-1-ynyl)benzamide
PubChem CID60817532
Molecular FormulaC17H22FNO2
Molecular Weight291.37 g/mol
Exact Mass291.16
IUPAC NameN-butyl-N-ethyl-2-fluoro-4-(4-hydroxybut-1-ynyl)benzamide
SMILESCCCCN(CC)C(=O)c1ccc(C#CCCO)cc1F
InChIInChI=1S/C17H22FNO2/c1-3-5-11-19(4-2)17(21)15-10-9-14(13-16(15)18)8-6-7-12-20/h9-10,13,20H,3-5,7,11-12H2,1-2H3
InChIKeyRDPUXUICDGMZLE-UHFFFAOYSA-N
XLogP2.82
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3-aminoprop-1-ynyl)-N-butyl-N-ethyl-2-fluorobenzamide
CID 60821117
N-butyl-2-fluoro-4-(4-hydroxybut-1-ynyl)benzamide
CID 60817076
N-ethyl-2-fluoro-N-(2-hydroxyethyl)-5-(3-hydroxyprop-1-ynyl)benzamide
CID 54880306
2-fluoro-4-(4-hydroxybut-1-ynyl)benzamide
CID 60816903
4-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-pentylbenzamide
CID 60822103
N-(cyclobutylmethyl)-2-fluoro-4-(4-hydroxybut-1-ynyl)-N-methylbenzamide
CID 62855704
N-ethyl-2,4-difluoro-N-(2-hydroxyethyl)benzamide
CID 60653825
2-fluoro-4-(4-hydroxybut-1-ynyl)-N-propan-2-ylbenzamide
CID 60816110
4-[3-fluoro-4-[[methyl(propyl)amino]methyl]phenyl]but-3-yn-1-ol
CID 54969597
2-fluoro-4-(4-hydroxybut-1-ynyl)-N-[2-(methylamino)-2-oxoethyl]benzamide
CID 60821325
4-bromo-N-ethyl-2-fluoro-N-(2-hydroxyethyl)benzamide
CID 60740683
4-(3-aminoprop-1-ynyl)-N-ethyl-2-fluoro-N-methylbenzamide
CID 60821854

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-ethyl-2-fluoro-4-(4-hydroxybut-1-ynyl)benzamide?
The IUPAC name of N-butyl-N-ethyl-2-fluoro-4-(4-hydroxybut-1-ynyl)benzamide (CID 60817532) is N-butyl-N-ethyl-2-fluoro-4-(4-hydroxybut-1-ynyl)benzamide.
What is the SMILES notation for N-butyl-N-ethyl-2-fluoro-4-(4-hydroxybut-1-ynyl)benzamide?
The canonical SMILES for N-butyl-N-ethyl-2-fluoro-4-(4-hydroxybut-1-ynyl)benzamide is CCCCN(CC)C(=O)c1ccc(C#CCCO)cc1F.
What is the InChIKey of N-butyl-N-ethyl-2-fluoro-4-(4-hydroxybut-1-ynyl)benzamide?
The InChIKey is RDPUXUICDGMZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO2/c1-3-5-11-19(4-2)17(21)15-10-9-14(13-16(15)18)8-6-7-12-20/h9-10,13,20H,3-5,7,11-12H2,1-2H3.
What are the key properties of N-butyl-N-ethyl-2-fluoro-4-(4-hydroxybut-1-ynyl)benzamide?
N-butyl-N-ethyl-2-fluoro-4-(4-hydroxybut-1-ynyl)benzamide has a molecular weight of 291.37 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-ethyl-2-fluoro-4-(4-hydroxybut-1-ynyl)benzamide is sourced from PubChem (CID 60817532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).