3-ethyl-1-(4-fluoro-3-methoxyphenyl)-1,4-diazepane

C14H21FN2O — CID 114840926

IUPAC3-ethyl-1-(4-fluoro-3-methoxyphenyl)-1,4-diazepane
SMILESCCC1CN(c2ccc(F)c(OC)c2)CCCN1
InChIInChI=1S/C14H21FN2O/c1-3-11-10-17(8-4-7-16-11)12-5-6-13(15)14(9-12)18-2/h5-6,9,11,16H,3-4,7-8,10H2,1-2H3
InChIKeyRASGTEMHBJKNFW-UHFFFAOYSA-N
MW252.33 g/mol
LogP2.41
Rot. Bonds3

About 3-ethyl-1-(4-fluoro-3-methoxyphenyl)-1,4-diazepane

3-ethyl-1-(4-fluoro-3-methoxyphenyl)-1,4-diazepane (PubChem CID 114840926) has the molecular formula C14H21FN2O and a molecular weight of 252.33 g/mol. Its IUPAC name is 3-ethyl-1-(4-fluoro-3-methoxyphenyl)-1,4-diazepane.

Molecular Properties

Compound Name3-ethyl-1-(4-fluoro-3-methoxyphenyl)-1,4-diazepane
PubChem CID114840926
Molecular FormulaC14H21FN2O
Molecular Weight252.33 g/mol
Exact Mass252.16
IUPAC Name3-ethyl-1-(4-fluoro-3-methoxyphenyl)-1,4-diazepane
SMILESCCC1CN(c2ccc(F)c(OC)c2)CCCN1
InChIInChI=1S/C14H21FN2O/c1-3-11-10-17(8-4-7-16-11)12-5-6-13(15)14(9-12)18-2/h5-6,9,11,16H,3-4,7-8,10H2,1-2H3
InChIKeyRASGTEMHBJKNFW-UHFFFAOYSA-N
XLogP2.41
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chloro-4-methoxyphenyl)-3-ethyl-1,4-diazepane
CID 64943773
3-ethyl-1-(4-methoxy-3-methylphenyl)piperazine
CID 64926350
1-(3-bromo-5-methoxyphenyl)-3-ethyl-1,4-diazepane
CID 82860819
3-ethyl-1-(3-fluoro-4-methylphenyl)piperazine
CID 64925990
1-(1,3-benzodioxol-5-yl)-3-ethyl-1,4-diazepane
CID 64945495
1-(2,6-difluorophenyl)-3-ethyl-1,4-diazepane
CID 64943922
5-ethyl-1-(4-fluoro-3-methoxyphenyl)-2-propan-2-ylpiperazine
CID 114840927
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-ethyl-1,4-diazepane
CID 64943674
3-ethyl-1-[3-(trifluoromethoxy)phenyl]-1,4-diazepane
CID 64943718
5-ethyl-1-(3-fluoro-4-methoxyphenyl)-1,4-diazepane
CID 54973435
3-ethyl-1-(2-fluorophenyl)-1,4-diazepane
CID 64942718
10-(4-fluoro-3-methoxyphenyl)-6,10-diazaspiro[4.6]undecane
CID 114840945

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(4-fluoro-3-methoxyphenyl)-1,4-diazepane?
The IUPAC name of 3-ethyl-1-(4-fluoro-3-methoxyphenyl)-1,4-diazepane (CID 114840926) is 3-ethyl-1-(4-fluoro-3-methoxyphenyl)-1,4-diazepane.
What is the SMILES notation for 3-ethyl-1-(4-fluoro-3-methoxyphenyl)-1,4-diazepane?
The canonical SMILES for 3-ethyl-1-(4-fluoro-3-methoxyphenyl)-1,4-diazepane is CCC1CN(c2ccc(F)c(OC)c2)CCCN1.
What is the InChIKey of 3-ethyl-1-(4-fluoro-3-methoxyphenyl)-1,4-diazepane?
The InChIKey is RASGTEMHBJKNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O/c1-3-11-10-17(8-4-7-16-11)12-5-6-13(15)14(9-12)18-2/h5-6,9,11,16H,3-4,7-8,10H2,1-2H3.
What are the key properties of 3-ethyl-1-(4-fluoro-3-methoxyphenyl)-1,4-diazepane?
3-ethyl-1-(4-fluoro-3-methoxyphenyl)-1,4-diazepane has a molecular weight of 252.33 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(4-fluoro-3-methoxyphenyl)-1,4-diazepane is sourced from PubChem (CID 114840926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).