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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Related Compounds

CID 10836
CID 10836
CID 36604
CID 36604
CID 66124
CID 66124
CID 9982
CID 9982
CID 61810
CID 61810
CID 9306
CID 9306
CID 1206
CID 1206
CID 3729
CID 3729
CID 103544
CID 103544
CID 94547
CID 94547
CID 79214
CID 79214
CID 2760009
CID 2760009

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).