1-[3-(4-ethoxy-2-ethylphenyl)propyl]-1,4-diazepane

C18H30N2O — CID 83941684

IUPAC1-[3-(4-ethoxy-2-ethylphenyl)propyl]-1,4-diazepane
SMILESCCOc1ccc(CCCN2CCCNCC2)c(CC)c1
InChIInChI=1S/C18H30N2O/c1-3-16-15-18(21-4-2)9-8-17(16)7-5-12-20-13-6-10-19-11-14-20/h8-9,15,19H,3-7,10-14H2,1-2H3
InChIKeyIUEHKBWACZWBTE-UHFFFAOYSA-N
MW290.45 g/mol
LogP2.88
Rot. Bonds7

About 1-[3-(4-ethoxy-2-ethylphenyl)propyl]-1,4-diazepane

1-[3-(4-ethoxy-2-ethylphenyl)propyl]-1,4-diazepane (PubChem CID 83941684) has the molecular formula C18H30N2O and a molecular weight of 290.45 g/mol. Its IUPAC name is 1-[3-(4-ethoxy-2-ethylphenyl)propyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[3-(4-ethoxy-2-ethylphenyl)propyl]-1,4-diazepane
PubChem CID83941684
Molecular FormulaC18H30N2O
Molecular Weight290.45 g/mol
Exact Mass290.24
IUPAC Name1-[3-(4-ethoxy-2-ethylphenyl)propyl]-1,4-diazepane
SMILESCCOc1ccc(CCCN2CCCNCC2)c(CC)c1
InChIInChI=1S/C18H30N2O/c1-3-16-15-18(21-4-2)9-8-17(16)7-5-12-20-13-6-10-19-11-14-20/h8-9,15,19H,3-7,10-14H2,1-2H3
InChIKeyIUEHKBWACZWBTE-UHFFFAOYSA-N
XLogP2.88
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(4-ethoxy-2-methylphenyl)propyl]piperazine
CID 83936615
1-[4-(2-ethyl-4-methoxyphenyl)butyl]piperazine
CID 83941550
1-[3-(2-ethoxyphenyl)propyl]-1,4-diazepane
CID 95468566
1-[2-(4-ethoxyphenoxy)ethyl]-1,4-diazepane
CID 43162465
1-[3-(3,4-dimethylphenoxy)propyl]-1,4-diazepane
CID 43162422
1-[4-(4-ethoxyphenoxy)butyl]piperazine;oxalic acid
CID 2943850
1-(3-bromopropyl)-4-ethoxy-2-ethylbenzene
CID 83941643
1-[3-(2,5-dichlorophenyl)propyl]-1,4-diazepane
CID 83931363
4-(2-ethyl-4-methoxyphenyl)-1-piperazin-1-ylbutan-1-one
CID 83941549
1-(2-chloro-4-ethoxyphenyl)-3-piperazin-1-ylpropan-1-one
CID 82267623
1-[4-(5-chloro-2-ethoxyphenyl)butyl]piperazine
CID 83933258
1-[3-(4-ethoxy-3-propylphenyl)propyl]piperazine
CID 170863848

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-ethoxy-2-ethylphenyl)propyl]-1,4-diazepane?
The IUPAC name of 1-[3-(4-ethoxy-2-ethylphenyl)propyl]-1,4-diazepane (CID 83941684) is 1-[3-(4-ethoxy-2-ethylphenyl)propyl]-1,4-diazepane.
What is the SMILES notation for 1-[3-(4-ethoxy-2-ethylphenyl)propyl]-1,4-diazepane?
The canonical SMILES for 1-[3-(4-ethoxy-2-ethylphenyl)propyl]-1,4-diazepane is CCOc1ccc(CCCN2CCCNCC2)c(CC)c1.
What is the InChIKey of 1-[3-(4-ethoxy-2-ethylphenyl)propyl]-1,4-diazepane?
The InChIKey is IUEHKBWACZWBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O/c1-3-16-15-18(21-4-2)9-8-17(16)7-5-12-20-13-6-10-19-11-14-20/h8-9,15,19H,3-7,10-14H2,1-2H3.
What are the key properties of 1-[3-(4-ethoxy-2-ethylphenyl)propyl]-1,4-diazepane?
1-[3-(4-ethoxy-2-ethylphenyl)propyl]-1,4-diazepane has a molecular weight of 290.45 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-ethoxy-2-ethylphenyl)propyl]-1,4-diazepane is sourced from PubChem (CID 83941684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).