3,3-diethyl-7-methyl-1-(2-phenoxyethyl)-1,4-diazepane

C18H30N2O — CID 64871449

IUPAC3,3-diethyl-7-methyl-1-(2-phenoxyethyl)-1,4-diazepane
SMILESCCC1(CC)CN(CCOc2ccccc2)C(C)CCN1
InChIInChI=1S/C18H30N2O/c1-4-18(5-2)15-20(16(3)11-12-19-18)13-14-21-17-9-7-6-8-10-17/h6-10,16,19H,4-5,11-15H2,1-3H3
InChIKeyKKWBYNDSYWNXRU-UHFFFAOYSA-N
MW290.45 g/mol
LogP3.31
Rot. Bonds6

About 3,3-diethyl-7-methyl-1-(2-phenoxyethyl)-1,4-diazepane

3,3-diethyl-7-methyl-1-(2-phenoxyethyl)-1,4-diazepane (PubChem CID 64871449) has the molecular formula C18H30N2O and a molecular weight of 290.45 g/mol. Its IUPAC name is 3,3-diethyl-7-methyl-1-(2-phenoxyethyl)-1,4-diazepane.

Molecular Properties

Compound Name3,3-diethyl-7-methyl-1-(2-phenoxyethyl)-1,4-diazepane
PubChem CID64871449
Molecular FormulaC18H30N2O
Molecular Weight290.45 g/mol
Exact Mass290.24
IUPAC Name3,3-diethyl-7-methyl-1-(2-phenoxyethyl)-1,4-diazepane
SMILESCCC1(CC)CN(CCOc2ccccc2)C(C)CCN1
InChIInChI=1S/C18H30N2O/c1-4-18(5-2)15-20(16(3)11-12-19-18)13-14-21-17-9-7-6-8-10-17/h6-10,16,19H,4-5,11-15H2,1-3H3
InChIKeyKKWBYNDSYWNXRU-UHFFFAOYSA-N
XLogP3.31
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3,3-diethyl-7-methyl-1-(2-phenoxyethyl)-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

(2R)-2-methyl-1-(2-phenoxyethyl)aziridine
CID 122210723
3-ethyl-3,7-dimethyl-1-(2-phenylethyl)-1,4-diazepane
CID 64871055
3,3-diethyl-7-methyl-1-(thiophen-2-ylmethyl)-1,4-diazepane
CID 64871653
5-ethyl-5-methyl-1-(2-phenoxyethyl)-2-propan-2-ylpiperazine
CID 64847525
3,3-diethyl-1-[(5-ethylthiophen-2-yl)methyl]-7-methyl-1,4-diazepane
CID 64871839
3,3,7-trimethyl-1-(3-phenylpropyl)-1,4-diazepane
CID 64870396
3,3-diethyl-7-methyl-1-(3-methylsulfonylpropyl)-1,4-diazepane
CID 64871817
1-[(2,5-dimethylphenyl)methyl]-3,3-diethyl-7-methyl-1,4-diazepane
CID 64871447
1-[(5-chlorothiophen-2-yl)methyl]-3,3-diethyl-7-methyl-1,4-diazepane
CID 64871838
5,5-diethyl-2-methyl-1-(2-pyridin-2-ylethyl)piperazine
CID 64933169
(3S,6R)-6-methyl-1-(2-phenoxyethyl)piperidine-3-carboxamide
CID 95342008
3-cyclopropyl-3-methyl-1-(2-phenoxyethyl)piperazine
CID 64833088

Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-7-methyl-1-(2-phenoxyethyl)-1,4-diazepane?
The IUPAC name of 3,3-diethyl-7-methyl-1-(2-phenoxyethyl)-1,4-diazepane (CID 64871449) is 3,3-diethyl-7-methyl-1-(2-phenoxyethyl)-1,4-diazepane.
What is the SMILES notation for 3,3-diethyl-7-methyl-1-(2-phenoxyethyl)-1,4-diazepane?
The canonical SMILES for 3,3-diethyl-7-methyl-1-(2-phenoxyethyl)-1,4-diazepane is CCC1(CC)CN(CCOc2ccccc2)C(C)CCN1.
What is the InChIKey of 3,3-diethyl-7-methyl-1-(2-phenoxyethyl)-1,4-diazepane?
The InChIKey is KKWBYNDSYWNXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O/c1-4-18(5-2)15-20(16(3)11-12-19-18)13-14-21-17-9-7-6-8-10-17/h6-10,16,19H,4-5,11-15H2,1-3H3.
What are the key properties of 3,3-diethyl-7-methyl-1-(2-phenoxyethyl)-1,4-diazepane?
3,3-diethyl-7-methyl-1-(2-phenoxyethyl)-1,4-diazepane has a molecular weight of 290.45 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-7-methyl-1-(2-phenoxyethyl)-1,4-diazepane is sourced from PubChem (CID 64871449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).