1-(1,3-benzodioxol-5-yl)-3-ethyl-1,4-diazepane

C14H20N2O2 — CID 64945495

IUPAC1-(1,3-benzodioxol-5-yl)-3-ethyl-1,4-diazepane
SMILESCCC1CN(c2ccc3c(c2)OCO3)CCCN1
InChIInChI=1S/C14H20N2O2/c1-2-11-9-16(7-3-6-15-11)12-4-5-13-14(8-12)18-10-17-13/h4-5,8,11,15H,2-3,6-7,9-10H2,1H3
InChIKeyLJRCRWDEPILGOQ-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.99
Rot. Bonds2

About 1-(1,3-benzodioxol-5-yl)-3-ethyl-1,4-diazepane

1-(1,3-benzodioxol-5-yl)-3-ethyl-1,4-diazepane (PubChem CID 64945495) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-ethyl-1,4-diazepane.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-ethyl-1,4-diazepane
PubChem CID64945495
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-ethyl-1,4-diazepane
SMILESCCC1CN(c2ccc3c(c2)OCO3)CCCN1
InChIInChI=1S/C14H20N2O2/c1-2-11-9-16(7-3-6-15-11)12-4-5-13-14(8-12)18-10-17-13/h4-5,8,11,15H,2-3,6-7,9-10H2,1H3
InChIKeyLJRCRWDEPILGOQ-UHFFFAOYSA-N
XLogP1.99
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-ethyl-1,4-diazepane?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-ethyl-1,4-diazepane (CID 64945495) is 1-(1,3-benzodioxol-5-yl)-3-ethyl-1,4-diazepane.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-ethyl-1,4-diazepane?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-ethyl-1,4-diazepane is CCC1CN(c2ccc3c(c2)OCO3)CCCN1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-ethyl-1,4-diazepane?
The InChIKey is LJRCRWDEPILGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-2-11-9-16(7-3-6-15-11)12-4-5-13-14(8-12)18-10-17-13/h4-5,8,11,15H,2-3,6-7,9-10H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-ethyl-1,4-diazepane?
1-(1,3-benzodioxol-5-yl)-3-ethyl-1,4-diazepane has a molecular weight of 248.33 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-ethyl-1,4-diazepane is sourced from PubChem (CID 64945495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).