3-methyl-3-phenyl-1-(2-propan-2-yloxyethyl)-1,4-diazepane

C17H28N2O — CID 64870129

IUPAC3-methyl-3-phenyl-1-(2-propan-2-yloxyethyl)-1,4-diazepane
SMILESCC(C)OCCN1CCCNC(C)(c2ccccc2)C1
InChIInChI=1S/C17H28N2O/c1-15(2)20-13-12-19-11-7-10-18-17(3,14-19)16-8-5-4-6-9-16/h4-6,8-9,15,18H,7,10-14H2,1-3H3
InChIKeyJSCJNGTVTNITPE-UHFFFAOYSA-N
MW276.42 g/mol
LogP2.62
Rot. Bonds5

About 3-methyl-3-phenyl-1-(2-propan-2-yloxyethyl)-1,4-diazepane

3-methyl-3-phenyl-1-(2-propan-2-yloxyethyl)-1,4-diazepane (PubChem CID 64870129) has the molecular formula C17H28N2O and a molecular weight of 276.42 g/mol. Its IUPAC name is 3-methyl-3-phenyl-1-(2-propan-2-yloxyethyl)-1,4-diazepane.

Molecular Properties

Compound Name3-methyl-3-phenyl-1-(2-propan-2-yloxyethyl)-1,4-diazepane
PubChem CID64870129
Molecular FormulaC17H28N2O
Molecular Weight276.42 g/mol
Exact Mass276.22
IUPAC Name3-methyl-3-phenyl-1-(2-propan-2-yloxyethyl)-1,4-diazepane
SMILESCC(C)OCCN1CCCNC(C)(c2ccccc2)C1
InChIInChI=1S/C17H28N2O/c1-15(2)20-13-12-19-11-7-10-18-17(3,14-19)16-8-5-4-6-9-16/h4-6,8-9,15,18H,7,10-14H2,1-3H3
InChIKeyJSCJNGTVTNITPE-UHFFFAOYSA-N
XLogP2.62
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-ethoxyethyl)-3-methyl-3-phenyl-1,4-diazepane
CID 64870128
1-[2-(furan-2-yl)ethyl]-3-methyl-3-phenyl-1,4-diazepane
CID 64944603
3-methyl-1-(4-methylpentyl)-3-phenylpiperazine
CID 64952596
1-(1-methoxy-3-methylbutan-2-yl)-3-methyl-3-phenyl-1,4-diazepane
CID 65053659
1-[(5-bromothiophen-2-yl)methyl]-3-methyl-3-phenyl-1,4-diazepane
CID 64871911
3-methyl-1-(2-methylsulfanylethyl)-3-phenylpiperazine
CID 64954623
4-[(3-methyl-3-phenyl-1,4-diazepan-1-yl)methyl]-3H-1,3-thiazol-2-one
CID 106383617
1-(3,3-dimethylbutan-2-yl)-3-methyl-3-phenyl-1,4-diazepane
CID 104830168
1-heptyl-3-methyl-3-phenylpiperazine
CID 64831697
1-(2-cyclohexylethyl)-3-methyl-3-phenylpiperazine
CID 64925110
3-methyl-1-(2-methylsulfonylethyl)-3-phenylpiperazine
CID 64831695
1-hexan-2-yl-3-methyl-3-phenyl-1,4-diazepane
CID 64950353

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-phenyl-1-(2-propan-2-yloxyethyl)-1,4-diazepane?
The IUPAC name of 3-methyl-3-phenyl-1-(2-propan-2-yloxyethyl)-1,4-diazepane (CID 64870129) is 3-methyl-3-phenyl-1-(2-propan-2-yloxyethyl)-1,4-diazepane.
What is the SMILES notation for 3-methyl-3-phenyl-1-(2-propan-2-yloxyethyl)-1,4-diazepane?
The canonical SMILES for 3-methyl-3-phenyl-1-(2-propan-2-yloxyethyl)-1,4-diazepane is CC(C)OCCN1CCCNC(C)(c2ccccc2)C1.
What is the InChIKey of 3-methyl-3-phenyl-1-(2-propan-2-yloxyethyl)-1,4-diazepane?
The InChIKey is JSCJNGTVTNITPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O/c1-15(2)20-13-12-19-11-7-10-18-17(3,14-19)16-8-5-4-6-9-16/h4-6,8-9,15,18H,7,10-14H2,1-3H3.
What are the key properties of 3-methyl-3-phenyl-1-(2-propan-2-yloxyethyl)-1,4-diazepane?
3-methyl-3-phenyl-1-(2-propan-2-yloxyethyl)-1,4-diazepane has a molecular weight of 276.42 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-phenyl-1-(2-propan-2-yloxyethyl)-1,4-diazepane is sourced from PubChem (CID 64870129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).