3,3-diethyl-1-(3-methoxy-2-methylpropyl)-1,4-diazepane

C14H30N2O — CID 64949360

IUPAC3,3-diethyl-1-(3-methoxy-2-methylpropyl)-1,4-diazepane
SMILESCCC1(CC)CN(CC(C)COC)CCCN1
InChIInChI=1S/C14H30N2O/c1-5-14(6-2)12-16(9-7-8-15-14)10-13(3)11-17-4/h13,15H,5-12H2,1-4H3
InChIKeyXCINMHDUDXDXAW-UHFFFAOYSA-N
MW242.41 g/mol
LogP2.12
Rot. Bonds6

About 3,3-diethyl-1-(3-methoxy-2-methylpropyl)-1,4-diazepane

3,3-diethyl-1-(3-methoxy-2-methylpropyl)-1,4-diazepane (PubChem CID 64949360) has the molecular formula C14H30N2O and a molecular weight of 242.41 g/mol. Its IUPAC name is 3,3-diethyl-1-(3-methoxy-2-methylpropyl)-1,4-diazepane.

Molecular Properties

Compound Name3,3-diethyl-1-(3-methoxy-2-methylpropyl)-1,4-diazepane
PubChem CID64949360
Molecular FormulaC14H30N2O
Molecular Weight242.41 g/mol
Exact Mass242.24
IUPAC Name3,3-diethyl-1-(3-methoxy-2-methylpropyl)-1,4-diazepane
SMILESCCC1(CC)CN(CC(C)COC)CCCN1
InChIInChI=1S/C14H30N2O/c1-5-14(6-2)12-16(9-7-8-15-14)10-13(3)11-17-4/h13,15H,5-12H2,1-4H3
InChIKeyXCINMHDUDXDXAW-UHFFFAOYSA-N
XLogP2.12
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.41
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-1-(3-methoxy-2-methylpropyl)-1,4-diazepane?
The IUPAC name of 3,3-diethyl-1-(3-methoxy-2-methylpropyl)-1,4-diazepane (CID 64949360) is 3,3-diethyl-1-(3-methoxy-2-methylpropyl)-1,4-diazepane.
What is the SMILES notation for 3,3-diethyl-1-(3-methoxy-2-methylpropyl)-1,4-diazepane?
The canonical SMILES for 3,3-diethyl-1-(3-methoxy-2-methylpropyl)-1,4-diazepane is CCC1(CC)CN(CC(C)COC)CCCN1.
What is the InChIKey of 3,3-diethyl-1-(3-methoxy-2-methylpropyl)-1,4-diazepane?
The InChIKey is XCINMHDUDXDXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N2O/c1-5-14(6-2)12-16(9-7-8-15-14)10-13(3)11-17-4/h13,15H,5-12H2,1-4H3.
What are the key properties of 3,3-diethyl-1-(3-methoxy-2-methylpropyl)-1,4-diazepane?
3,3-diethyl-1-(3-methoxy-2-methylpropyl)-1,4-diazepane has a molecular weight of 242.41 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-1-(3-methoxy-2-methylpropyl)-1,4-diazepane is sourced from PubChem (CID 64949360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).