1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methyl-1,4-diazepane

C16H24N2O2 — CID 64940363

IUPAC1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methyl-1,4-diazepane
SMILESCC1CN(CCc2ccc3c(c2)OCCO3)CCCN1
InChIInChI=1S/C16H24N2O2/c1-13-12-18(7-2-6-17-13)8-5-14-3-4-15-16(11-14)20-10-9-19-15/h3-4,11,13,17H,2,5-10,12H2,1H3
InChIKeyVHOKDDAGVBOUNN-UHFFFAOYSA-N
MW276.38 g/mol
LogP1.68
Rot. Bonds3

About 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methyl-1,4-diazepane

1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methyl-1,4-diazepane (PubChem CID 64940363) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methyl-1,4-diazepane
PubChem CID64940363
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methyl-1,4-diazepane
SMILESCC1CN(CCc2ccc3c(c2)OCCO3)CCCN1
InChIInChI=1S/C16H24N2O2/c1-13-12-18(7-2-6-17-13)8-5-14-3-4-15-16(11-14)20-10-9-19-15/h3-4,11,13,17H,2,5-10,12H2,1H3
InChIKeyVHOKDDAGVBOUNN-UHFFFAOYSA-N
XLogP1.68
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methyl-1,4-diazepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3,3-dimethyl-1,4-diazepane
CID 64940361
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]pyrrolidin-3-amine
CID 43315124
1-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperazine
CID 64953784
1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-3-methylazetidine
CID 144811231
1-[2-(1,3-benzodioxol-5-yl)ethyl]piperidine
CID 12816916
(3S)-1-[2-(4-fluorophenyl)ethyl]-3-methylpiperazine
CID 68527749
4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazine-2,6-dione
CID 63788370
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,5-dimethylpyrrolidin-3-amine
CID 81301541
1,4-bis[2-(1,3-benzodioxol-5-yl)ethyl]piperazine
CID 137450994
(3S)-3-methyl-1-(2-phenylethyl)piperazine
CID 95243884
3-[2-(1,3-benzodioxol-5-yl)ethyl]-8-methyl-3-azabicyclo[3.2.1]octane
CID 68972233
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(3-phenylpropyl)piperazine
CID 118724005

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methyl-1,4-diazepane?
The IUPAC name of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methyl-1,4-diazepane (CID 64940363) is 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methyl-1,4-diazepane.
What is the SMILES notation for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methyl-1,4-diazepane?
The canonical SMILES for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methyl-1,4-diazepane is CC1CN(CCc2ccc3c(c2)OCCO3)CCCN1.
What is the InChIKey of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methyl-1,4-diazepane?
The InChIKey is VHOKDDAGVBOUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-13-12-18(7-2-6-17-13)8-5-14-3-4-15-16(11-14)20-10-9-19-15/h3-4,11,13,17H,2,5-10,12H2,1H3.
What are the key properties of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methyl-1,4-diazepane?
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methyl-1,4-diazepane has a molecular weight of 276.38 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methyl-1,4-diazepane is sourced from PubChem (CID 64940363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).