3,3-diethyl-1-(2-propan-2-ylphenyl)-1,4-diazepane

C18H30N2 — CID 64940555

IUPAC3,3-diethyl-1-(2-propan-2-ylphenyl)-1,4-diazepane
SMILESCCC1(CC)CN(c2ccccc2C(C)C)CCCN1
InChIInChI=1S/C18H30N2/c1-5-18(6-2)14-20(13-9-12-19-18)17-11-8-7-10-16(17)15(3)4/h7-8,10-11,15,19H,5-6,9,12-14H2,1-4H3
InChIKeyRAFGPDXXLKNENZ-UHFFFAOYSA-N
MW274.45 g/mol
LogP4.17
Rot. Bonds4

About 3,3-diethyl-1-(2-propan-2-ylphenyl)-1,4-diazepane

3,3-diethyl-1-(2-propan-2-ylphenyl)-1,4-diazepane (PubChem CID 64940555) has the molecular formula C18H30N2 and a molecular weight of 274.45 g/mol. Its IUPAC name is 3,3-diethyl-1-(2-propan-2-ylphenyl)-1,4-diazepane.

Molecular Properties

Compound Name3,3-diethyl-1-(2-propan-2-ylphenyl)-1,4-diazepane
PubChem CID64940555
Molecular FormulaC18H30N2
Molecular Weight274.45 g/mol
Exact Mass274.24
IUPAC Name3,3-diethyl-1-(2-propan-2-ylphenyl)-1,4-diazepane
SMILESCCC1(CC)CN(c2ccccc2C(C)C)CCCN1
InChIInChI=1S/C18H30N2/c1-5-18(6-2)14-20(13-9-12-19-18)17-11-8-7-10-16(17)15(3)4/h7-8,10-11,15,19H,5-6,9,12-14H2,1-4H3
InChIKeyRAFGPDXXLKNENZ-UHFFFAOYSA-N
XLogP4.17
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.45
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Desipramine
CID 2995
Imipramine
CID 3696
Trimipramine
CID 5584
Imipramine Hydrochloride
CID 8228
Desipramine Hydrochloride
CID 65327
N,N'-Di-o-tolylethylenediamine
CID 66759
1,2-Ethanediamine, N1-ethyl-N1-(3-methylphenyl)-
CID 87984
Didesmethylimipramine
CID 159642
Benzenamine, N-ethyl-2-methyl-
CID 7201
Metapramine
CID 65700
2,3,4,5-tetrahydro-1H-1,4-benzodiazepine
CID 2771762
1-(2,3-Xylyl)piperazine
CID 70541

Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-1-(2-propan-2-ylphenyl)-1,4-diazepane?
The IUPAC name of 3,3-diethyl-1-(2-propan-2-ylphenyl)-1,4-diazepane (CID 64940555) is 3,3-diethyl-1-(2-propan-2-ylphenyl)-1,4-diazepane.
What is the SMILES notation for 3,3-diethyl-1-(2-propan-2-ylphenyl)-1,4-diazepane?
The canonical SMILES for 3,3-diethyl-1-(2-propan-2-ylphenyl)-1,4-diazepane is CCC1(CC)CN(c2ccccc2C(C)C)CCCN1.
What is the InChIKey of 3,3-diethyl-1-(2-propan-2-ylphenyl)-1,4-diazepane?
The InChIKey is RAFGPDXXLKNENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2/c1-5-18(6-2)14-20(13-9-12-19-18)17-11-8-7-10-16(17)15(3)4/h7-8,10-11,15,19H,5-6,9,12-14H2,1-4H3.
What are the key properties of 3,3-diethyl-1-(2-propan-2-ylphenyl)-1,4-diazepane?
3,3-diethyl-1-(2-propan-2-ylphenyl)-1,4-diazepane has a molecular weight of 274.45 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-1-(2-propan-2-ylphenyl)-1,4-diazepane is sourced from PubChem (CID 64940555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).