[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(2-ethylpiperidin-1-yl)methanone

C17H21FN2O — CID 60821735

IUPAC[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(2-ethylpiperidin-1-yl)methanone
SMILESCCC1CCCCN1C(=O)c1ccc(C#CCN)cc1F
InChIInChI=1S/C17H21FN2O/c1-2-14-7-3-4-11-20(14)17(21)15-9-8-13(6-5-10-19)12-16(15)18/h8-9,12,14H,2-4,7,10-11,19H2,1H3
InChIKeyBDCQRLRTZOFQLA-UHFFFAOYSA-N
MW288.37 g/mol
LogP2.54
Rot. Bonds2

About [4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(2-ethylpiperidin-1-yl)methanone

[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(2-ethylpiperidin-1-yl)methanone (PubChem CID 60821735) has the molecular formula C17H21FN2O and a molecular weight of 288.37 g/mol. Its IUPAC name is [4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(2-ethylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(2-ethylpiperidin-1-yl)methanone
PubChem CID60821735
Molecular FormulaC17H21FN2O
Molecular Weight288.37 g/mol
Exact Mass288.16
IUPAC Name[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(2-ethylpiperidin-1-yl)methanone
SMILESCCC1CCCCN1C(=O)c1ccc(C#CCN)cc1F
InChIInChI=1S/C17H21FN2O/c1-2-14-7-3-4-11-20(14)17(21)15-9-8-13(6-5-10-19)12-16(15)18/h8-9,12,14H,2-4,7,10-11,19H2,1H3
InChIKeyBDCQRLRTZOFQLA-UHFFFAOYSA-N
XLogP2.54
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 52.54
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

[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 61409993
[3-(3-aminoprop-1-ynyl)phenyl]-(2-ethylazepan-1-yl)methanone
CID 104691238
[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 65310484
(2-ethylpiperidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]methanone
CID 65311090
(5-amino-2,4-difluorophenyl)-(2-ethylazepan-1-yl)methanone
CID 104688589
4-[4-(3-aminoprop-1-ynyl)-2-fluorobenzoyl]-3-methylpiperazin-2-one
CID 63600395
[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
CID 66369348
(2,4-diaminophenyl)-(2-ethylpiperidin-1-yl)methanone
CID 61095162
[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(3-methoxypyrrolidin-1-yl)methanone
CID 103537066
[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-(2-methylpyrrolidin-1-yl)methanone
CID 60974766
[5-(3-aminoprop-1-ynyl)thiophen-2-yl]-(2-ethylazepan-1-yl)methanone
CID 104691242
[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(2-ethylazepan-1-yl)methanone
CID 104691240

Frequently Asked Questions

What is the IUPAC name of [4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(2-ethylpiperidin-1-yl)methanone?
The IUPAC name of [4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(2-ethylpiperidin-1-yl)methanone (CID 60821735) is [4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(2-ethylpiperidin-1-yl)methanone.
What is the SMILES notation for [4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(2-ethylpiperidin-1-yl)methanone?
The canonical SMILES for [4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(2-ethylpiperidin-1-yl)methanone is CCC1CCCCN1C(=O)c1ccc(C#CCN)cc1F.
What is the InChIKey of [4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(2-ethylpiperidin-1-yl)methanone?
The InChIKey is BDCQRLRTZOFQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O/c1-2-14-7-3-4-11-20(14)17(21)15-9-8-13(6-5-10-19)12-16(15)18/h8-9,12,14H,2-4,7,10-11,19H2,1H3.
What are the key properties of [4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(2-ethylpiperidin-1-yl)methanone?
[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(2-ethylpiperidin-1-yl)methanone has a molecular weight of 288.37 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(2-ethylpiperidin-1-yl)methanone is sourced from PubChem (CID 60821735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).