3-(1,3-benzodioxol-5-yl)-1-(4-benzyl-1,4-diazepan-1-yl)propan-1-one

C22H26N2O3 — CID 30469965

IUPAC3-(1,3-benzodioxol-5-yl)-1-(4-benzyl-1,4-diazepan-1-yl)propan-1-one
SMILESO=C(CCc1ccc2c(c1)OCO2)N1CCCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H26N2O3/c25-22(10-8-18-7-9-20-21(15-18)27-17-26-20)24-12-4-11-23(13-14-24)16-19-5-2-1-3-6-19/h1-3,5-7,9,15H,4,8,10-14,16-17H2
InChIKeyFTDPEDIHONYNIL-UHFFFAOYSA-N
MW366.46 g/mol
LogP3.08
Rot. Bonds5

About 3-(1,3-benzodioxol-5-yl)-1-(4-benzyl-1,4-diazepan-1-yl)propan-1-one

3-(1,3-benzodioxol-5-yl)-1-(4-benzyl-1,4-diazepan-1-yl)propan-1-one (PubChem CID 30469965) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-(4-benzyl-1,4-diazepan-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-(4-benzyl-1,4-diazepan-1-yl)propan-1-one
PubChem CID30469965
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-(4-benzyl-1,4-diazepan-1-yl)propan-1-one
SMILESO=C(CCc1ccc2c(c1)OCO2)N1CCCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H26N2O3/c25-22(10-8-18-7-9-20-21(15-18)27-17-26-20)24-12-4-11-23(13-14-24)16-19-5-2-1-3-6-19/h1-3,5-7,9,15H,4,8,10-14,16-17H2
InChIKeyFTDPEDIHONYNIL-UHFFFAOYSA-N
XLogP3.08
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(1,3-benzodioxol-5-yl)-1-(4-benzyl-1,4-diazepan-1-yl)propan-1-one 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-(4-benzylpiperazin-1-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one
CID 17496921
3-(1,3-benzodioxol-5-yl)-1-(4-benzoylpiperazin-1-yl)propan-1-one
CID 17479881
3-(1,3-benzodioxol-5-yl)-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]propan-1-one
CID 18153065
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2,3-dichlorophenyl)propan-1-one
CID 39717956
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-phenylsulfanylethanone
CID 4807041
1-[4-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 110368853
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-(2-methylphenyl)butan-1-one
CID 110413622
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-phenoxyethanone
CID 1112885
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 4807028
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 19009076
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]propan-1-one
CID 86945383
1,3-benzodioxol-5-yl-(4-benzylpiperazin-1-yl)methanone
CID 803605

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-(4-benzyl-1,4-diazepan-1-yl)propan-1-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-(4-benzyl-1,4-diazepan-1-yl)propan-1-one (CID 30469965) is 3-(1,3-benzodioxol-5-yl)-1-(4-benzyl-1,4-diazepan-1-yl)propan-1-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-(4-benzyl-1,4-diazepan-1-yl)propan-1-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-(4-benzyl-1,4-diazepan-1-yl)propan-1-one is O=C(CCc1ccc2c(c1)OCO2)N1CCCN(Cc2ccccc2)CC1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-(4-benzyl-1,4-diazepan-1-yl)propan-1-one?
The InChIKey is FTDPEDIHONYNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3/c25-22(10-8-18-7-9-20-21(15-18)27-17-26-20)24-12-4-11-23(13-14-24)16-19-5-2-1-3-6-19/h1-3,5-7,9,15H,4,8,10-14,16-17H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-(4-benzyl-1,4-diazepan-1-yl)propan-1-one?
3-(1,3-benzodioxol-5-yl)-1-(4-benzyl-1,4-diazepan-1-yl)propan-1-one has a molecular weight of 366.46 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1-(4-benzyl-1,4-diazepan-1-yl)propan-1-one is sourced from PubChem (CID 30469965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).