1-(1,3-benzodioxol-5-ylmethyl)-3-propyl-1,4-diazepane

C16H24N2O2 — CID 64950183

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-propyl-1,4-diazepane
SMILESCCCC1CN(Cc2ccc3c(c2)OCO3)CCCN1
InChIInChI=1S/C16H24N2O2/c1-2-4-14-11-18(8-3-7-17-14)10-13-5-6-15-16(9-13)20-12-19-15/h5-6,9,14,17H,2-4,7-8,10-12H2,1H3
InChIKeyRJMWMIIPHWUUSI-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.38
Rot. Bonds4

About 1-(1,3-benzodioxol-5-ylmethyl)-3-propyl-1,4-diazepane

1-(1,3-benzodioxol-5-ylmethyl)-3-propyl-1,4-diazepane (PubChem CID 64950183) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-propyl-1,4-diazepane.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-propyl-1,4-diazepane
PubChem CID64950183
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-propyl-1,4-diazepane
SMILESCCCC1CN(Cc2ccc3c(c2)OCO3)CCCN1
InChIInChI=1S/C16H24N2O2/c1-2-4-14-11-18(8-3-7-17-14)10-13-5-6-15-16(9-13)20-12-19-15/h5-6,9,14,17H,2-4,7-8,10-12H2,1H3
InChIKeyRJMWMIIPHWUUSI-UHFFFAOYSA-N
XLogP2.38
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperazine
CID 64953784
3-propyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 64872070
1-(1,3-benzodioxol-5-ylmethyl)azepane
CID 765340
1-(1,3-benzodioxol-5-ylmethyl)-4-pyrrolidin-2-ylpiperidine
CID 63256117
1-(1,3-benzodioxol-5-yl)-3-ethyl-1,4-diazepane
CID 64945495
(2S,3aS,7aR)-5-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine
CID 97388831
3-ethyl-1-[(4-fluorophenyl)methyl]-1,4-diazepane
CID 64870904
1,3-dipropyl-1,4-diazepane
CID 64870092
[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]methanamine
CID 22115337
2-(1,3-benzodioxol-5-ylmethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79915330
2-[2-(1,3-benzodioxol-5-ylmethoxy)ethyl]piperidine
CID 82354069
6-[(3-propylpiperazin-1-yl)methyl]quinoline
CID 64833799

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-propyl-1,4-diazepane?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-propyl-1,4-diazepane (CID 64950183) is 1-(1,3-benzodioxol-5-ylmethyl)-3-propyl-1,4-diazepane.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-propyl-1,4-diazepane?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-propyl-1,4-diazepane is CCCC1CN(Cc2ccc3c(c2)OCO3)CCCN1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-propyl-1,4-diazepane?
The InChIKey is RJMWMIIPHWUUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-2-4-14-11-18(8-3-7-17-14)10-13-5-6-15-16(9-13)20-12-19-15/h5-6,9,14,17H,2-4,7-8,10-12H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-propyl-1,4-diazepane?
1-(1,3-benzodioxol-5-ylmethyl)-3-propyl-1,4-diazepane has a molecular weight of 276.38 g/mol, XLogP of 2.38, 4 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-ylmethyl)-3-propyl-1,4-diazepane is sourced from PubChem (CID 64950183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).