3-ethyl-1-(3-fluoro-4-methylphenyl)-3-methyl-1,4-diazepane

C15H23FN2 — CID 64943895

IUPAC3-ethyl-1-(3-fluoro-4-methylphenyl)-3-methyl-1,4-diazepane
SMILESCCC1(C)CN(c2ccc(C)c(F)c2)CCCN1
InChIInChI=1S/C15H23FN2/c1-4-15(3)11-18(9-5-8-17-15)13-7-6-12(2)14(16)10-13/h6-7,10,17H,4-5,8-9,11H2,1-3H3
InChIKeyDHLFTZVDUSJPBX-UHFFFAOYSA-N
MW250.36 g/mol
LogP3.10
Rot. Bonds2

About 3-ethyl-1-(3-fluoro-4-methylphenyl)-3-methyl-1,4-diazepane

3-ethyl-1-(3-fluoro-4-methylphenyl)-3-methyl-1,4-diazepane (PubChem CID 64943895) has the molecular formula C15H23FN2 and a molecular weight of 250.36 g/mol. Its IUPAC name is 3-ethyl-1-(3-fluoro-4-methylphenyl)-3-methyl-1,4-diazepane.

Molecular Properties

Compound Name3-ethyl-1-(3-fluoro-4-methylphenyl)-3-methyl-1,4-diazepane
PubChem CID64943895
Molecular FormulaC15H23FN2
Molecular Weight250.36 g/mol
Exact Mass250.18
IUPAC Name3-ethyl-1-(3-fluoro-4-methylphenyl)-3-methyl-1,4-diazepane
SMILESCCC1(C)CN(c2ccc(C)c(F)c2)CCCN1
InChIInChI=1S/C15H23FN2/c1-4-15(3)11-18(9-5-8-17-15)13-7-6-12(2)14(16)10-13/h6-7,10,17H,4-5,8-9,11H2,1-3H3
InChIKeyDHLFTZVDUSJPBX-UHFFFAOYSA-N
XLogP3.10
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-ethyl-1-(3-fluoro-4-methylphenyl)-3-methyl-1,4-diazepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,4-dimethylphenyl)-3-ethyl-3-methylpiperazine
CID 64926797
3-ethyl-3-methyl-1-naphthalen-2-yl-1,4-diazepane
CID 64949149
3-ethyl-3-methyl-1-(3-methylsulfanylphenyl)-1,4-diazepane
CID 64943561
3-ethyl-1-(3-fluoro-2-methylphenyl)-3-methyl-1,4-diazepane
CID 64945422
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-ethyl-3-methyl-1,4-diazepane
CID 64943675
3-ethyl-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylpiperazine
CID 64926311
1-(3-fluoro-4-methylphenyl)-1,3-diazinane
CID 58414407
1-(3-chloro-5-fluorophenyl)-3-ethyl-3-methyl-1,4-diazepane
CID 107370824
1-(4-chloro-3-methoxyphenyl)-3-ethyl-3-methyl-1,4-diazepane
CID 107623388
1-(2,6-difluoro-3-methylphenyl)-3-ethyl-3-methylpiperazine
CID 82819376
1-(5-bromo-2,4-difluorophenyl)-3-ethyl-3-methyl-1,4-diazepane
CID 102855217
3-ethyl-3-methyl-1-(5-methyl-3-pyridinyl)-1,4-diazepane
CID 107586903

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(3-fluoro-4-methylphenyl)-3-methyl-1,4-diazepane?
The IUPAC name of 3-ethyl-1-(3-fluoro-4-methylphenyl)-3-methyl-1,4-diazepane (CID 64943895) is 3-ethyl-1-(3-fluoro-4-methylphenyl)-3-methyl-1,4-diazepane.
What is the SMILES notation for 3-ethyl-1-(3-fluoro-4-methylphenyl)-3-methyl-1,4-diazepane?
The canonical SMILES for 3-ethyl-1-(3-fluoro-4-methylphenyl)-3-methyl-1,4-diazepane is CCC1(C)CN(c2ccc(C)c(F)c2)CCCN1.
What is the InChIKey of 3-ethyl-1-(3-fluoro-4-methylphenyl)-3-methyl-1,4-diazepane?
The InChIKey is DHLFTZVDUSJPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN2/c1-4-15(3)11-18(9-5-8-17-15)13-7-6-12(2)14(16)10-13/h6-7,10,17H,4-5,8-9,11H2,1-3H3.
What are the key properties of 3-ethyl-1-(3-fluoro-4-methylphenyl)-3-methyl-1,4-diazepane?
3-ethyl-1-(3-fluoro-4-methylphenyl)-3-methyl-1,4-diazepane has a molecular weight of 250.36 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(3-fluoro-4-methylphenyl)-3-methyl-1,4-diazepane is sourced from PubChem (CID 64943895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).