3-cyclopropyl-3-methyl-1-(oxan-2-ylmethyl)-1,4-diazepane

C15H28N2O — CID 64869910

IUPAC3-cyclopropyl-3-methyl-1-(oxan-2-ylmethyl)-1,4-diazepane
SMILESCC1(C2CC2)CN(CC2CCCCO2)CCCN1
InChIInChI=1S/C15H28N2O/c1-15(13-6-7-13)12-17(9-4-8-16-15)11-14-5-2-3-10-18-14/h13-14,16H,2-12H2,1H3
InChIKeyOTZUDEVHLRTAPW-UHFFFAOYSA-N
MW252.40 g/mol
LogP2.02
Rot. Bonds3

About 3-cyclopropyl-3-methyl-1-(oxan-2-ylmethyl)-1,4-diazepane

3-cyclopropyl-3-methyl-1-(oxan-2-ylmethyl)-1,4-diazepane (PubChem CID 64869910) has the molecular formula C15H28N2O and a molecular weight of 252.40 g/mol. Its IUPAC name is 3-cyclopropyl-3-methyl-1-(oxan-2-ylmethyl)-1,4-diazepane.

Molecular Properties

Compound Name3-cyclopropyl-3-methyl-1-(oxan-2-ylmethyl)-1,4-diazepane
PubChem CID64869910
Molecular FormulaC15H28N2O
Molecular Weight252.40 g/mol
Exact Mass252.22
IUPAC Name3-cyclopropyl-3-methyl-1-(oxan-2-ylmethyl)-1,4-diazepane
SMILESCC1(C2CC2)CN(CC2CCCCO2)CCCN1
InChIInChI=1S/C15H28N2O/c1-15(13-6-7-13)12-17(9-4-8-16-15)11-14-5-2-3-10-18-14/h13-14,16H,2-12H2,1H3
InChIKeyOTZUDEVHLRTAPW-UHFFFAOYSA-N
XLogP2.02
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-methyl-1-(oxan-2-ylmethyl)-1,4-diazepane?
The IUPAC name of 3-cyclopropyl-3-methyl-1-(oxan-2-ylmethyl)-1,4-diazepane (CID 64869910) is 3-cyclopropyl-3-methyl-1-(oxan-2-ylmethyl)-1,4-diazepane.
What is the SMILES notation for 3-cyclopropyl-3-methyl-1-(oxan-2-ylmethyl)-1,4-diazepane?
The canonical SMILES for 3-cyclopropyl-3-methyl-1-(oxan-2-ylmethyl)-1,4-diazepane is CC1(C2CC2)CN(CC2CCCCO2)CCCN1.
What is the InChIKey of 3-cyclopropyl-3-methyl-1-(oxan-2-ylmethyl)-1,4-diazepane?
The InChIKey is OTZUDEVHLRTAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O/c1-15(13-6-7-13)12-17(9-4-8-16-15)11-14-5-2-3-10-18-14/h13-14,16H,2-12H2,1H3.
What are the key properties of 3-cyclopropyl-3-methyl-1-(oxan-2-ylmethyl)-1,4-diazepane?
3-cyclopropyl-3-methyl-1-(oxan-2-ylmethyl)-1,4-diazepane has a molecular weight of 252.40 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-methyl-1-(oxan-2-ylmethyl)-1,4-diazepane is sourced from PubChem (CID 64869910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).