3,7-dimethyl-1-(3-methylbut-2-enyl)-3-phenyl-1,4-diazepane

C18H28N2 — CID 107901961

IUPAC3,7-dimethyl-1-(3-methylbut-2-enyl)-3-phenyl-1,4-diazepane
SMILESCC(C)=CCN1CC(C)(c2ccccc2)NCCC1C
InChIInChI=1S/C18H28N2/c1-15(2)11-13-20-14-18(4,19-12-10-16(20)3)17-8-6-5-7-9-17/h5-9,11,16,19H,10,12-14H2,1-4H3
InChIKeyYOKCMMSZZHFAFY-UHFFFAOYSA-N
MW272.44 g/mol
LogP3.55
Rot. Bonds3

About 3,7-dimethyl-1-(3-methylbut-2-enyl)-3-phenyl-1,4-diazepane

3,7-dimethyl-1-(3-methylbut-2-enyl)-3-phenyl-1,4-diazepane (PubChem CID 107901961) has the molecular formula C18H28N2 and a molecular weight of 272.44 g/mol. Its IUPAC name is 3,7-dimethyl-1-(3-methylbut-2-enyl)-3-phenyl-1,4-diazepane.

Molecular Properties

Compound Name3,7-dimethyl-1-(3-methylbut-2-enyl)-3-phenyl-1,4-diazepane
PubChem CID107901961
Molecular FormulaC18H28N2
Molecular Weight272.44 g/mol
Exact Mass272.23
IUPAC Name3,7-dimethyl-1-(3-methylbut-2-enyl)-3-phenyl-1,4-diazepane
SMILESCC(C)=CCN1CC(C)(c2ccccc2)NCCC1C
InChIInChI=1S/C18H28N2/c1-15(2)11-13-20-14-18(4,19-12-10-16(20)3)17-8-6-5-7-9-17/h5-9,11,16,19H,10,12-14H2,1-4H3
InChIKeyYOKCMMSZZHFAFY-UHFFFAOYSA-N
XLogP3.55
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.44
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

1-[(E)-but-2-enyl]-3,7-dimethyl-3-phenyl-1,4-diazepane
CID 107898171
1-benzyl-3,7-dimethyl-3-phenyl-1,4-diazepane
CID 64870439
3,7-dimethyl-3-phenyl-1-(thiophen-2-ylmethyl)-1,4-diazepane
CID 64870631
9-methyl-10-(3-methylbut-2-enyl)-6,10-diazaspiro[4.6]undecane
CID 114014155
1-(2,2-dimethylpropyl)-2,5-dimethyl-5-phenylpiperazine
CID 64935365
1-(2-methoxyethyl)-2,5-dimethyl-5-phenylpiperazine
CID 64861931
1-(1-cyclopropylbutan-2-yl)-3-methyl-3-phenylpiperazine
CID 64952228
3,3,7-trimethyl-1-(3-phenylpropyl)-1,4-diazepane
CID 64870396
3-methyl-1-[(3-methylcyclopentyl)methyl]-3-phenylpiperazine
CID 107415536
1-(1-cyclopropylbutan-2-yl)-2,5-dimethyl-5-phenylpiperazine
CID 64941245
3-ethyl-3,7-dimethyl-1-(2-phenylethyl)-1,4-diazepane
CID 64871055
2-cyclopropyl-5-methyl-5-phenyl-1-propylpiperazine
CID 64860974

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-1-(3-methylbut-2-enyl)-3-phenyl-1,4-diazepane?
The IUPAC name of 3,7-dimethyl-1-(3-methylbut-2-enyl)-3-phenyl-1,4-diazepane (CID 107901961) is 3,7-dimethyl-1-(3-methylbut-2-enyl)-3-phenyl-1,4-diazepane.
What is the SMILES notation for 3,7-dimethyl-1-(3-methylbut-2-enyl)-3-phenyl-1,4-diazepane?
The canonical SMILES for 3,7-dimethyl-1-(3-methylbut-2-enyl)-3-phenyl-1,4-diazepane is CC(C)=CCN1CC(C)(c2ccccc2)NCCC1C.
What is the InChIKey of 3,7-dimethyl-1-(3-methylbut-2-enyl)-3-phenyl-1,4-diazepane?
The InChIKey is YOKCMMSZZHFAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2/c1-15(2)11-13-20-14-18(4,19-12-10-16(20)3)17-8-6-5-7-9-17/h5-9,11,16,19H,10,12-14H2,1-4H3.
What are the key properties of 3,7-dimethyl-1-(3-methylbut-2-enyl)-3-phenyl-1,4-diazepane?
3,7-dimethyl-1-(3-methylbut-2-enyl)-3-phenyl-1,4-diazepane has a molecular weight of 272.44 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-1-(3-methylbut-2-enyl)-3-phenyl-1,4-diazepane is sourced from PubChem (CID 107901961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).