3-ethyl-3,7-dimethyl-1-(2-phenylethyl)-1,4-diazepane

C17H28N2 — CID 64871055

IUPAC3-ethyl-3,7-dimethyl-1-(2-phenylethyl)-1,4-diazepane
SMILESCCC1(C)CN(CCc2ccccc2)C(C)CCN1
InChIInChI=1S/C17H28N2/c1-4-17(3)14-19(15(2)10-12-18-17)13-11-16-8-6-5-7-9-16/h5-9,15,18H,4,10-14H2,1-3H3
InChIKeyQXYHGQFDMVATFP-UHFFFAOYSA-N
MW260.43 g/mol
LogP3.08
Rot. Bonds4

About 3-ethyl-3,7-dimethyl-1-(2-phenylethyl)-1,4-diazepane

3-ethyl-3,7-dimethyl-1-(2-phenylethyl)-1,4-diazepane (PubChem CID 64871055) has the molecular formula C17H28N2 and a molecular weight of 260.43 g/mol. Its IUPAC name is 3-ethyl-3,7-dimethyl-1-(2-phenylethyl)-1,4-diazepane.

Molecular Properties

Compound Name3-ethyl-3,7-dimethyl-1-(2-phenylethyl)-1,4-diazepane
PubChem CID64871055
Molecular FormulaC17H28N2
Molecular Weight260.43 g/mol
Exact Mass260.23
IUPAC Name3-ethyl-3,7-dimethyl-1-(2-phenylethyl)-1,4-diazepane
SMILESCCC1(C)CN(CCc2ccccc2)C(C)CCN1
InChIInChI=1S/C17H28N2/c1-4-17(3)14-19(15(2)10-12-18-17)13-11-16-8-6-5-7-9-16/h5-9,15,18H,4,10-14H2,1-3H3
InChIKeyQXYHGQFDMVATFP-UHFFFAOYSA-N
XLogP3.08
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.43
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3,7-dimethyl-1-(2-phenylethyl)-1,4-diazepane?
The IUPAC name of 3-ethyl-3,7-dimethyl-1-(2-phenylethyl)-1,4-diazepane (CID 64871055) is 3-ethyl-3,7-dimethyl-1-(2-phenylethyl)-1,4-diazepane.
What is the SMILES notation for 3-ethyl-3,7-dimethyl-1-(2-phenylethyl)-1,4-diazepane?
The canonical SMILES for 3-ethyl-3,7-dimethyl-1-(2-phenylethyl)-1,4-diazepane is CCC1(C)CN(CCc2ccccc2)C(C)CCN1.
What is the InChIKey of 3-ethyl-3,7-dimethyl-1-(2-phenylethyl)-1,4-diazepane?
The InChIKey is QXYHGQFDMVATFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2/c1-4-17(3)14-19(15(2)10-12-18-17)13-11-16-8-6-5-7-9-16/h5-9,15,18H,4,10-14H2,1-3H3.
What are the key properties of 3-ethyl-3,7-dimethyl-1-(2-phenylethyl)-1,4-diazepane?
3-ethyl-3,7-dimethyl-1-(2-phenylethyl)-1,4-diazepane has a molecular weight of 260.43 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3,7-dimethyl-1-(2-phenylethyl)-1,4-diazepane is sourced from PubChem (CID 64871055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).