1-(azepan-1-yl)-3-(1,3-benzodioxol-5-ylmethylamino)propan-1-one

C17H24N2O3 — CID 109022764

IUPAC1-(azepan-1-yl)-3-(1,3-benzodioxol-5-ylmethylamino)propan-1-one
SMILESO=C(CCNCc1ccc2c(c1)OCO2)N1CCCCCC1
InChIInChI=1S/C17H24N2O3/c20-17(19-9-3-1-2-4-10-19)7-8-18-12-14-5-6-15-16(11-14)22-13-21-15/h5-6,11,18H,1-4,7-10,12-13H2
InChIKeyAIXPNBXINBEERF-UHFFFAOYSA-N
MW304.39 g/mol
LogP2.30
Rot. Bonds5

About 1-(azepan-1-yl)-3-(1,3-benzodioxol-5-ylmethylamino)propan-1-one

1-(azepan-1-yl)-3-(1,3-benzodioxol-5-ylmethylamino)propan-1-one (PubChem CID 109022764) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-(1,3-benzodioxol-5-ylmethylamino)propan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-3-(1,3-benzodioxol-5-ylmethylamino)propan-1-one
PubChem CID109022764
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name1-(azepan-1-yl)-3-(1,3-benzodioxol-5-ylmethylamino)propan-1-one
SMILESO=C(CCNCc1ccc2c(c1)OCO2)N1CCCCCC1
InChIInChI=1S/C17H24N2O3/c20-17(19-9-3-1-2-4-10-19)7-8-18-12-14-5-6-15-16(11-14)22-13-21-15/h5-6,11,18H,1-4,7-10,12-13H2
InChIKeyAIXPNBXINBEERF-UHFFFAOYSA-N
XLogP2.30
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-(azepan-1-yl)-3-(1,3-benzodioxol-5-ylmethylamino)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

ethyl 4-[3-(1,3-benzodioxol-5-ylmethylamino)propanoyl]piperazine-1-carboxylate
CID 109022741
3-(1,3-benzodioxol-5-ylmethylamino)-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
CID 109022742
3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 43217117
3-(1,3-benzodioxol-5-yl)-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]propan-1-one
CID 18153065
5-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpentan-1-one
CID 10468638
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(1,3-benzodioxol-5-yl)propan-1-one
CID 31949439
N-[2-(1,3-benzodioxol-5-yl)ethyl]piperidine-1-carboxamide
CID 113217356
N-(1,3-benzodioxol-5-ylmethyl)pyrrolidine-1-carbothioamide
CID 43384686
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 19009076
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylethanone
CID 30147853
[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109249928
N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-fluorophenyl)methylamino]propanamide
CID 109021165

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-3-(1,3-benzodioxol-5-ylmethylamino)propan-1-one?
The IUPAC name of 1-(azepan-1-yl)-3-(1,3-benzodioxol-5-ylmethylamino)propan-1-one (CID 109022764) is 1-(azepan-1-yl)-3-(1,3-benzodioxol-5-ylmethylamino)propan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-3-(1,3-benzodioxol-5-ylmethylamino)propan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-3-(1,3-benzodioxol-5-ylmethylamino)propan-1-one is O=C(CCNCc1ccc2c(c1)OCO2)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-3-(1,3-benzodioxol-5-ylmethylamino)propan-1-one?
The InChIKey is AIXPNBXINBEERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c20-17(19-9-3-1-2-4-10-19)7-8-18-12-14-5-6-15-16(11-14)22-13-21-15/h5-6,11,18H,1-4,7-10,12-13H2.
What are the key properties of 1-(azepan-1-yl)-3-(1,3-benzodioxol-5-ylmethylamino)propan-1-one?
1-(azepan-1-yl)-3-(1,3-benzodioxol-5-ylmethylamino)propan-1-one has a molecular weight of 304.39 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-3-(1,3-benzodioxol-5-ylmethylamino)propan-1-one is sourced from PubChem (CID 109022764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).