1-(3,3-dimethylbutan-2-yl)-3-methyl-3-phenyl-1,4-diazepane

C18H30N2 — CID 104830168

IUPAC1-(3,3-dimethylbutan-2-yl)-3-methyl-3-phenyl-1,4-diazepane
SMILESCC(N1CCCNC(C)(c2ccccc2)C1)C(C)(C)C
InChIInChI=1S/C18H30N2/c1-15(17(2,3)4)20-13-9-12-19-18(5,14-20)16-10-7-6-8-11-16/h6-8,10-11,15,19H,9,12-14H2,1-5H3
InChIKeyXCEZOPULVJRTON-UHFFFAOYSA-N
MW274.45 g/mol
LogP3.63
Rot. Bonds2

About 1-(3,3-dimethylbutan-2-yl)-3-methyl-3-phenyl-1,4-diazepane

1-(3,3-dimethylbutan-2-yl)-3-methyl-3-phenyl-1,4-diazepane (PubChem CID 104830168) has the molecular formula C18H30N2 and a molecular weight of 274.45 g/mol. Its IUPAC name is 1-(3,3-dimethylbutan-2-yl)-3-methyl-3-phenyl-1,4-diazepane.

Molecular Properties

Compound Name1-(3,3-dimethylbutan-2-yl)-3-methyl-3-phenyl-1,4-diazepane
PubChem CID104830168
Molecular FormulaC18H30N2
Molecular Weight274.45 g/mol
Exact Mass274.24
IUPAC Name1-(3,3-dimethylbutan-2-yl)-3-methyl-3-phenyl-1,4-diazepane
SMILESCC(N1CCCNC(C)(c2ccccc2)C1)C(C)(C)C
InChIInChI=1S/C18H30N2/c1-15(17(2,3)4)20-13-9-12-19-18(5,14-20)16-10-7-6-8-11-16/h6-8,10-11,15,19H,9,12-14H2,1-5H3
InChIKeyXCEZOPULVJRTON-UHFFFAOYSA-N
XLogP3.63
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.45
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1-methoxy-3-methylbutan-2-yl)-3-methyl-3-phenyl-1,4-diazepane
CID 65053659
1-hexan-2-yl-3-methyl-3-phenyl-1,4-diazepane
CID 64950353
2-[1-(3-methyl-3-phenyl-1,4-diazepan-1-yl)ethyl]-1,3-thiazole
CID 64949643
3-methyl-3-phenyl-1-(1-phenylethyl)piperazine
CID 64926177
3-methyl-1-(2-methylpentan-3-yl)-3-phenylpiperazine
CID 64925120
3-methyl-1-(2-methylbutan-2-yl)-3-phenyl-1,4-diazepane
CID 64944879
3-methyl-1-(4-methylpentan-2-yl)-3-phenylpiperazine
CID 64926626
3-methyl-1-(3-methylpentan-2-yl)-3-phenylpiperazine
CID 64924140
3-methyl-1-(2-methylcyclopropyl)-3-phenyl-1,4-diazepane
CID 64950363
3-methyl-3-phenyl-1-(2-propan-2-yloxyethyl)-1,4-diazepane
CID 64870129
1-(4-bromophenyl)-3-methyl-3-phenyl-1,4-diazepane
CID 64944364
1-(2,2-dimethylpropyl)-3-methyl-3-phenylpiperazine
CID 64925313

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutan-2-yl)-3-methyl-3-phenyl-1,4-diazepane?
The IUPAC name of 1-(3,3-dimethylbutan-2-yl)-3-methyl-3-phenyl-1,4-diazepane (CID 104830168) is 1-(3,3-dimethylbutan-2-yl)-3-methyl-3-phenyl-1,4-diazepane.
What is the SMILES notation for 1-(3,3-dimethylbutan-2-yl)-3-methyl-3-phenyl-1,4-diazepane?
The canonical SMILES for 1-(3,3-dimethylbutan-2-yl)-3-methyl-3-phenyl-1,4-diazepane is CC(N1CCCNC(C)(c2ccccc2)C1)C(C)(C)C.
What is the InChIKey of 1-(3,3-dimethylbutan-2-yl)-3-methyl-3-phenyl-1,4-diazepane?
The InChIKey is XCEZOPULVJRTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2/c1-15(17(2,3)4)20-13-9-12-19-18(5,14-20)16-10-7-6-8-11-16/h6-8,10-11,15,19H,9,12-14H2,1-5H3.
What are the key properties of 1-(3,3-dimethylbutan-2-yl)-3-methyl-3-phenyl-1,4-diazepane?
1-(3,3-dimethylbutan-2-yl)-3-methyl-3-phenyl-1,4-diazepane has a molecular weight of 274.45 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutan-2-yl)-3-methyl-3-phenyl-1,4-diazepane is sourced from PubChem (CID 104830168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).