3-(1,3-benzodioxol-5-yl)-N-[3-(2-oxoazepan-1-yl)propyl]propanamide

C19H26N2O4 — CID 46521646

IUPAC3-(1,3-benzodioxol-5-yl)-N-[3-(2-oxoazepan-1-yl)propyl]propanamide
SMILESO=C(CCc1ccc2c(c1)OCO2)NCCCN1CCCCCC1=O
InChIInChI=1S/C19H26N2O4/c22-18(9-7-15-6-8-16-17(13-15)25-14-24-16)20-10-4-12-21-11-3-1-2-5-19(21)23/h6,8,13H,1-5,7,9-12,14H2,(H,20,22)
InChIKeyHYNVYYNNOJJDOV-UHFFFAOYSA-N
MW346.43 g/mol
LogP2.26
Rot. Bonds7

About 3-(1,3-benzodioxol-5-yl)-N-[3-(2-oxoazepan-1-yl)propyl]propanamide

3-(1,3-benzodioxol-5-yl)-N-[3-(2-oxoazepan-1-yl)propyl]propanamide (PubChem CID 46521646) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[3-(2-oxoazepan-1-yl)propyl]propanamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[3-(2-oxoazepan-1-yl)propyl]propanamide
PubChem CID46521646
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[3-(2-oxoazepan-1-yl)propyl]propanamide
SMILESO=C(CCc1ccc2c(c1)OCO2)NCCCN1CCCCCC1=O
InChIInChI=1S/C19H26N2O4/c22-18(9-7-15-6-8-16-17(13-15)25-14-24-16)20-10-4-12-21-11-3-1-2-5-19(21)23/h6,8,13H,1-5,7,9-12,14H2,(H,20,22)
InChIKeyHYNVYYNNOJJDOV-UHFFFAOYSA-N
XLogP2.26
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)propanamide
CID 43417651
3-(1,3-benzodioxol-5-yl)-N-butylpropanamide
CID 53278203
2-[(4R)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 51829806
3-(1,3-benzodioxol-5-yl)-N-[1-oxo-2-[3-(2-oxopyrrolidin-1-yl)propyl]isoquinolin-5-yl]propanamide
CID 59579755
N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-piperidin-1-ylsulfonylpentanamide
CID 110615629
3-(1,3-benzodioxol-5-yl)-N-(4-hydroxypentyl)propanamide
CID 107300178
1-[4-[[4-(1,3-benzodioxol-5-yl)-3-methylbutan-2-yl]amino]butyl]piperidin-2-one
CID 69223994
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
CID 7727955
2-chloro-N-[3-(2-oxoazepan-1-yl)propyl]acetamide
CID 54592450
3-(1,3-benzodioxol-5-yl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]propanamide
CID 43066995
N-[2-oxo-2-[3-(2-oxoazepan-1-yl)propylamino]ethyl]-2-phenylacetamide
CID 78802507
2-(4-nitrophenyl)-N-[3-(2-oxoazepan-1-yl)propyl]acetamide
CID 78802488

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[3-(2-oxoazepan-1-yl)propyl]propanamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[3-(2-oxoazepan-1-yl)propyl]propanamide (CID 46521646) is 3-(1,3-benzodioxol-5-yl)-N-[3-(2-oxoazepan-1-yl)propyl]propanamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[3-(2-oxoazepan-1-yl)propyl]propanamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[3-(2-oxoazepan-1-yl)propyl]propanamide is O=C(CCc1ccc2c(c1)OCO2)NCCCN1CCCCCC1=O.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[3-(2-oxoazepan-1-yl)propyl]propanamide?
The InChIKey is HYNVYYNNOJJDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4/c22-18(9-7-15-6-8-16-17(13-15)25-14-24-16)20-10-4-12-21-11-3-1-2-5-19(21)23/h6,8,13H,1-5,7,9-12,14H2,(H,20,22).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[3-(2-oxoazepan-1-yl)propyl]propanamide?
3-(1,3-benzodioxol-5-yl)-N-[3-(2-oxoazepan-1-yl)propyl]propanamide has a molecular weight of 346.43 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-[3-(2-oxoazepan-1-yl)propyl]propanamide is sourced from PubChem (CID 46521646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).