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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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).