1-(2-ethylpiperidin-1-yl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethanone

C20H30FN3O — CID 87015598

IUPAC1-(2-ethylpiperidin-1-yl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethanone
SMILESCCC1CCCCN1C(=O)CN1CCCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H30FN3O/c1-2-18-6-3-4-13-24(18)20(25)16-22-11-5-12-23(15-14-22)19-9-7-17(21)8-10-19/h7-10,18H,2-6,11-16H2,1H3
InChIKeyZGRKVQFTDMLPSI-UHFFFAOYSA-N
MW347.48 g/mol
LogP3.13
Rot. Bonds4

About 1-(2-ethylpiperidin-1-yl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethanone

1-(2-ethylpiperidin-1-yl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 87015598) has the molecular formula C20H30FN3O and a molecular weight of 347.48 g/mol. Its IUPAC name is 1-(2-ethylpiperidin-1-yl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-(2-ethylpiperidin-1-yl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethanone
PubChem CID87015598
Molecular FormulaC20H30FN3O
Molecular Weight347.48 g/mol
Exact Mass347.24
IUPAC Name1-(2-ethylpiperidin-1-yl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethanone
SMILESCCC1CCCCN1C(=O)CN1CCCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H30FN3O/c1-2-18-6-3-4-13-24(18)20(25)16-22-11-5-12-23(15-14-22)19-9-7-17(21)8-10-19/h7-10,18H,2-6,11-16H2,1H3
InChIKeyZGRKVQFTDMLPSI-UHFFFAOYSA-N
XLogP3.13
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-ethylpiperidin-1-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 134062684
2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-1-(2-ethylpiperidin-1-yl)ethanone
CID 55648630
1-(2-ethylpiperidin-1-yl)-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
CID 78850596
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(2-ethylpiperidin-1-yl)ethanone
CID 109004204
2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone
CID 8796602
1-(2-ethylpiperidin-1-yl)-2-(4-pyrrolidin-1-ylanilino)ethanone
CID 109006467
2-(4-acetylpiperazin-1-yl)-1-(2-ethylpiperidin-1-yl)ethanone
CID 108996084
2-[4-(4-fluorophenyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 861157
(5S)-5-ethyl-3-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]-5-(4-fluorophenyl)imidazolidine-2,4-dione
CID 7181317
1-(2-ethylpiperidin-1-yl)-2-(4-hydroxy-3-methylpiperidin-1-yl)ethanone
CID 114681192
1-(2-ethylpiperidin-1-yl)-2-(3-hydroxypiperidin-1-yl)ethanone
CID 55028926
(2-ethylpyrrolidin-1-yl)-(4-pyrrolidin-1-ylphenyl)methanone
CID 110619094

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylpiperidin-1-yl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-(2-ethylpiperidin-1-yl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethanone (CID 87015598) is 1-(2-ethylpiperidin-1-yl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-(2-ethylpiperidin-1-yl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-(2-ethylpiperidin-1-yl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethanone is CCC1CCCCN1C(=O)CN1CCCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 1-(2-ethylpiperidin-1-yl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is ZGRKVQFTDMLPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30FN3O/c1-2-18-6-3-4-13-24(18)20(25)16-22-11-5-12-23(15-14-22)19-9-7-17(21)8-10-19/h7-10,18H,2-6,11-16H2,1H3.
What are the key properties of 1-(2-ethylpiperidin-1-yl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethanone?
1-(2-ethylpiperidin-1-yl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 347.48 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylpiperidin-1-yl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 87015598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).