3-[acetyl(3-methoxypropyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)propanamide

C17H24N2O5 — CID 113117101

IUPAC3-[acetyl(3-methoxypropyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)propanamide
SMILESCOCCCN(CCC(=O)NCc1ccc2c(c1)OCO2)C(C)=O
InChIInChI=1S/C17H24N2O5/c1-13(20)19(7-3-9-22-2)8-6-17(21)18-11-14-4-5-15-16(10-14)24-12-23-15/h4-5,10H,3,6-9,11-12H2,1-2H3,(H,18,21)
InChIKeyZVJHRERXPFUBGM-UHFFFAOYSA-N
MW336.39 g/mol
LogP1.31
Rot. Bonds9

About 3-[acetyl(3-methoxypropyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)propanamide

3-[acetyl(3-methoxypropyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)propanamide (PubChem CID 113117101) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is 3-[acetyl(3-methoxypropyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)propanamide.

Molecular Properties

Compound Name3-[acetyl(3-methoxypropyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)propanamide
PubChem CID113117101
Molecular FormulaC17H24N2O5
Molecular Weight336.39 g/mol
Exact Mass336.17
IUPAC Name3-[acetyl(3-methoxypropyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)propanamide
SMILESCOCCCN(CCC(=O)NCc1ccc2c(c1)OCO2)C(C)=O
InChIInChI=1S/C17H24N2O5/c1-13(20)19(7-3-9-22-2)8-6-17(21)18-11-14-4-5-15-16(10-14)24-12-23-15/h4-5,10H,3,6-9,11-12H2,1-2H3,(H,18,21)
InChIKeyZVJHRERXPFUBGM-UHFFFAOYSA-N
XLogP1.31
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-N-(3-methoxypropyl)pyrazine-2-carboxamide
CID 3558029
3-[acetyl(2-phenylethyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 113120764
3-[acetyl-[2-(4-fluorophenyl)ethyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 113121090
3-[acetyl(3-methoxypropyl)amino]-N-[(4-chlorophenyl)methyl]propanamide
CID 113117098
3-[acetyl-[2-(2-fluorophenyl)ethyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 113120936
N-(1,3-benzodioxol-5-ylmethyl)-3-(dipropylamino)propanamide
CID 109022613
2-(1,3-benzodioxol-5-ylmethylamino)-N-(3-methoxypropyl)acetamide
CID 60647411
N-(1,3-benzodioxol-5-ylmethyl)-4-hydroxybutanamide
CID 2810954
N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyphenoxy)propanamide
CID 2081460
3-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide;hydrochloride
CID 51051992
2-[acetyl(benzyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 113161193
N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)propanamide
CID 2640900

Frequently Asked Questions

What is the IUPAC name of 3-[acetyl(3-methoxypropyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)propanamide?
The IUPAC name of 3-[acetyl(3-methoxypropyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)propanamide (CID 113117101) is 3-[acetyl(3-methoxypropyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)propanamide.
What is the SMILES notation for 3-[acetyl(3-methoxypropyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)propanamide?
The canonical SMILES for 3-[acetyl(3-methoxypropyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)propanamide is COCCCN(CCC(=O)NCc1ccc2c(c1)OCO2)C(C)=O.
What is the InChIKey of 3-[acetyl(3-methoxypropyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)propanamide?
The InChIKey is ZVJHRERXPFUBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O5/c1-13(20)19(7-3-9-22-2)8-6-17(21)18-11-14-4-5-15-16(10-14)24-12-23-15/h4-5,10H,3,6-9,11-12H2,1-2H3,(H,18,21).
What are the key properties of 3-[acetyl(3-methoxypropyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)propanamide?
3-[acetyl(3-methoxypropyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)propanamide has a molecular weight of 336.39 g/mol, XLogP of 1.31, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[acetyl(3-methoxypropyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)propanamide is sourced from PubChem (CID 113117101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).