1,3-benzodioxol-5-yl-[4-[2-(oxolan-3-yl)ethyl]-1,4-diazepan-1-yl]methanone

C19H26N2O4 — CID 137340675

IUPAC1,3-benzodioxol-5-yl-[4-[2-(oxolan-3-yl)ethyl]-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCCN(CCC2CCOC2)CC1
InChIInChI=1S/C19H26N2O4/c22-19(16-2-3-17-18(12-16)25-14-24-17)21-7-1-6-20(9-10-21)8-4-15-5-11-23-13-15/h2-3,12,15H,1,4-11,13-14H2
InChIKeyQTQVURKGOSHEMG-UHFFFAOYSA-N
MW346.43 g/mol
LogP1.99
Rot. Bonds4

About 1,3-benzodioxol-5-yl-[4-[2-(oxolan-3-yl)ethyl]-1,4-diazepan-1-yl]methanone

1,3-benzodioxol-5-yl-[4-[2-(oxolan-3-yl)ethyl]-1,4-diazepan-1-yl]methanone (PubChem CID 137340675) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[4-[2-(oxolan-3-yl)ethyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[4-[2-(oxolan-3-yl)ethyl]-1,4-diazepan-1-yl]methanone
PubChem CID137340675
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Name1,3-benzodioxol-5-yl-[4-[2-(oxolan-3-yl)ethyl]-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCCN(CCC2CCOC2)CC1
InChIInChI=1S/C19H26N2O4/c22-19(16-2-3-17-18(12-16)25-14-24-17)21-7-1-6-20(9-10-21)8-4-15-5-11-23-13-15/h2-3,12,15H,1,4-11,13-14H2
InChIKeyQTQVURKGOSHEMG-UHFFFAOYSA-N
XLogP1.99
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-1-(1,3-benzodioxol-5-yl)ethanone
CID 110368863
1,3-benzodioxol-5-yl-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methanone
CID 70744758
1,3-benzodioxol-5-yl-[(2S)-2-(2-morpholin-4-ylethyl)piperidin-1-yl]methanone
CID 95111788
1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-morpholin-4-ylpropan-1-one
CID 110422667
1,3-benzodioxol-5-yl-(4-ethylpiperazin-1-yl)methanone
CID 798684
2-(3-fluorophenyl)-1-[4-[2-(oxolan-3-yl)ethyl]-1,4-diazepan-1-yl]ethanone
CID 137345506
1,3-benzodioxol-5-yl-(4-prop-2-enylpiperazin-1-yl)methanone
CID 17105175
1,3-benzodioxol-5-yl-[4-[(3-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 23762555
ethyl 4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepane-1-carboxylate
CID 110808937
[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-(4-phenylphenyl)methanone
CID 108544309
[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-(3-hydroxyphenyl)methanone
CID 108548020
1,3-benzodioxol-5-yl-(4-methylazepan-1-yl)methanone
CID 84582371

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[4-[2-(oxolan-3-yl)ethyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[4-[2-(oxolan-3-yl)ethyl]-1,4-diazepan-1-yl]methanone (CID 137340675) is 1,3-benzodioxol-5-yl-[4-[2-(oxolan-3-yl)ethyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[4-[2-(oxolan-3-yl)ethyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[4-[2-(oxolan-3-yl)ethyl]-1,4-diazepan-1-yl]methanone is O=C(c1ccc2c(c1)OCO2)N1CCCN(CCC2CCOC2)CC1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[4-[2-(oxolan-3-yl)ethyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is QTQVURKGOSHEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4/c22-19(16-2-3-17-18(12-16)25-14-24-17)21-7-1-6-20(9-10-21)8-4-15-5-11-23-13-15/h2-3,12,15H,1,4-11,13-14H2.
What are the key properties of 1,3-benzodioxol-5-yl-[4-[2-(oxolan-3-yl)ethyl]-1,4-diazepan-1-yl]methanone?
1,3-benzodioxol-5-yl-[4-[2-(oxolan-3-yl)ethyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 346.43 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[4-[2-(oxolan-3-yl)ethyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 137340675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).