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

C18H30N2 — CID 64943529

IUPAC3,3-diethyl-1-(3-propan-2-ylphenyl)-1,4-diazepane
SMILESCCC1(CC)CN(c2cccc(C(C)C)c2)CCCN1
InChIInChI=1S/C18H30N2/c1-5-18(6-2)14-20(12-8-11-19-18)17-10-7-9-16(13-17)15(3)4/h7,9-10,13,15,19H,5-6,8,11-12,14H2,1-4H3
InChIKeySSDOQVDWMBVKEM-UHFFFAOYSA-N
MW274.45 g/mol
LogP4.17
Rot. Bonds4

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

3,3-diethyl-1-(3-propan-2-ylphenyl)-1,4-diazepane (PubChem CID 64943529) has the molecular formula C18H30N2 and a molecular weight of 274.45 g/mol. Its IUPAC name is 3,3-diethyl-1-(3-propan-2-ylphenyl)-1,4-diazepane.

Molecular Properties

Compound Name3,3-diethyl-1-(3-propan-2-ylphenyl)-1,4-diazepane
PubChem CID64943529
Molecular FormulaC18H30N2
Molecular Weight274.45 g/mol
Exact Mass274.24
IUPAC Name3,3-diethyl-1-(3-propan-2-ylphenyl)-1,4-diazepane
SMILESCCC1(CC)CN(c2cccc(C(C)C)c2)CCCN1
InChIInChI=1S/C18H30N2/c1-5-18(6-2)14-20(12-8-11-19-18)17-10-7-9-16(13-17)15(3)4/h7,9-10,13,15,19H,5-6,8,11-12,14H2,1-4H3
InChIKeySSDOQVDWMBVKEM-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

Analyze 3,3-diethyl-1-(3-propan-2-ylphenyl)-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

Desipramine
CID 2995
Desipramine Hydrochloride
CID 65327
N-ethyl-3-methylaniline
CID 7603
1,2-Ethanediamine, N1-ethyl-N1-(3-methylphenyl)-
CID 87984
Didesmethylimipramine
CID 159642
Metapramine
CID 65700
2,3,4,5-tetrahydro-1H-1,4-benzodiazepine
CID 2771762
1-(2,3-Xylyl)piperazine
CID 70541
1-(3,4-Xylyl)piperazine
CID 2723782
Desmethylmianserin
CID 115194
1-(2-Ethylphenyl)piperazine
CID 2736460
1-Biphenyl-3-yl-piperazine
CID 2756712

Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-1-(3-propan-2-ylphenyl)-1,4-diazepane?
The IUPAC name of 3,3-diethyl-1-(3-propan-2-ylphenyl)-1,4-diazepane (CID 64943529) is 3,3-diethyl-1-(3-propan-2-ylphenyl)-1,4-diazepane.
What is the SMILES notation for 3,3-diethyl-1-(3-propan-2-ylphenyl)-1,4-diazepane?
The canonical SMILES for 3,3-diethyl-1-(3-propan-2-ylphenyl)-1,4-diazepane is CCC1(CC)CN(c2cccc(C(C)C)c2)CCCN1.
What is the InChIKey of 3,3-diethyl-1-(3-propan-2-ylphenyl)-1,4-diazepane?
The InChIKey is SSDOQVDWMBVKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2/c1-5-18(6-2)14-20(12-8-11-19-18)17-10-7-9-16(13-17)15(3)4/h7,9-10,13,15,19H,5-6,8,11-12,14H2,1-4H3.
What are the key properties of 3,3-diethyl-1-(3-propan-2-ylphenyl)-1,4-diazepane?
3,3-diethyl-1-(3-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-(3-propan-2-ylphenyl)-1,4-diazepane is sourced from PubChem (CID 64943529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).