3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-3,7-dimethyl-1,4-diazepane

C17H27FN2O — CID 64871622

IUPAC3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-3,7-dimethyl-1,4-diazepane
SMILESCCC1(C)CN(Cc2ccc(OC)c(F)c2)C(C)CCN1
InChIInChI=1S/C17H27FN2O/c1-5-17(3)12-20(13(2)8-9-19-17)11-14-6-7-16(21-4)15(18)10-14/h6-7,10,13,19H,5,8-9,11-12H2,1-4H3
InChIKeyFMTDCXVORANBAW-UHFFFAOYSA-N
MW294.41 g/mol
LogP3.19
Rot. Bonds4

About 3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-3,7-dimethyl-1,4-diazepane

3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-3,7-dimethyl-1,4-diazepane (PubChem CID 64871622) has the molecular formula C17H27FN2O and a molecular weight of 294.41 g/mol. Its IUPAC name is 3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-3,7-dimethyl-1,4-diazepane.

Molecular Properties

Compound Name3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-3,7-dimethyl-1,4-diazepane
PubChem CID64871622
Molecular FormulaC17H27FN2O
Molecular Weight294.41 g/mol
Exact Mass294.21
IUPAC Name3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-3,7-dimethyl-1,4-diazepane
SMILESCCC1(C)CN(Cc2ccc(OC)c(F)c2)C(C)CCN1
InChIInChI=1S/C17H27FN2O/c1-5-17(3)12-20(13(2)8-9-19-17)11-14-6-7-16(21-4)15(18)10-14/h6-7,10,13,19H,5,8-9,11-12H2,1-4H3
InChIKeyFMTDCXVORANBAW-UHFFFAOYSA-N
XLogP3.19
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.41
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-2,5-dimethylpiperazine
CID 64847317
1-[(3-chlorophenyl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane
CID 64871428
1-[(2-chloro-4-fluorophenyl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane
CID 64871241
2-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-2,5,5-trimethylpiperazine
CID 64843626
1-[(3-bromo-4-methoxyphenyl)methyl]-2,5-diethyl-5-methylpiperazine
CID 64848478
3-ethyl-3,7-dimethyl-1-(2-phenylethyl)-1,4-diazepane
CID 64871055
1-[(2-bromophenyl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane
CID 64871029
3-ethyl-3,7-dimethyl-1-(pyridin-2-ylmethyl)-1,4-diazepane
CID 64871240
1-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylpiperazine
CID 64834581
1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-3-methyl-1,4-diazepane
CID 64871718
5-ethyl-1-(3-fluoro-4-methoxyphenyl)-5-methyl-2-propan-2-ylpiperazine
CID 64933858
1-[(3-bromophenyl)methyl]-3-cyclopropyl-3,7-dimethyl-1,4-diazepane
CID 64871008

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-3,7-dimethyl-1,4-diazepane?
The IUPAC name of 3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-3,7-dimethyl-1,4-diazepane (CID 64871622) is 3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-3,7-dimethyl-1,4-diazepane.
What is the SMILES notation for 3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-3,7-dimethyl-1,4-diazepane?
The canonical SMILES for 3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-3,7-dimethyl-1,4-diazepane is CCC1(C)CN(Cc2ccc(OC)c(F)c2)C(C)CCN1.
What is the InChIKey of 3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-3,7-dimethyl-1,4-diazepane?
The InChIKey is FMTDCXVORANBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN2O/c1-5-17(3)12-20(13(2)8-9-19-17)11-14-6-7-16(21-4)15(18)10-14/h6-7,10,13,19H,5,8-9,11-12H2,1-4H3.
What are the key properties of 3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-3,7-dimethyl-1,4-diazepane?
3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-3,7-dimethyl-1,4-diazepane has a molecular weight of 294.41 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-3,7-dimethyl-1,4-diazepane is sourced from PubChem (CID 64871622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).