2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-[3-(dimethylamino)propyl]acetamide

C17H25N3O4 — CID 113163211

IUPAC2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-[3-(dimethylamino)propyl]acetamide
SMILESCC(=O)N(CC(=O)NCCCN(C)C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C17H25N3O4/c1-13(21)20(11-17(22)18-7-4-8-19(2)3)10-14-5-6-15-16(9-14)24-12-23-15/h5-6,9H,4,7-8,10-12H2,1-3H3,(H,18,22)
InChIKeySTKJNRDATLUYHK-UHFFFAOYSA-N
MW335.40 g/mol
LogP0.83
Rot. Bonds8

About 2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-[3-(dimethylamino)propyl]acetamide

2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-[3-(dimethylamino)propyl]acetamide (PubChem CID 113163211) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is 2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-[3-(dimethylamino)propyl]acetamide.

Molecular Properties

Compound Name2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-[3-(dimethylamino)propyl]acetamide
PubChem CID113163211
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Name2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-[3-(dimethylamino)propyl]acetamide
SMILESCC(=O)N(CC(=O)NCCCN(C)C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C17H25N3O4/c1-13(21)20(11-17(22)18-7-4-8-19(2)3)10-14-5-6-15-16(9-14)24-12-23-15/h5-6,9H,4,7-8,10-12H2,1-3H3,(H,18,22)
InChIKeySTKJNRDATLUYHK-UHFFFAOYSA-N
XLogP0.83
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 50.83
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

2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-N-[3-(dimethylamino)propyl]acetamide
CID 113151358
2-(1,3-benzodioxol-5-ylmethylamino)-N-[3-(dimethylamino)propyl]acetamide
CID 108995204
2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 113163204
2-[acetyl(benzyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 113161193
2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 113163228
2-[acetyl-[(3-methylphenyl)methyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 113161585
2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(2,6-dimethylphenyl)acetamide
CID 113163276
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(3-methoxypropyl)acetamide
CID 51200052
2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(pyridin-2-ylmethyl)acetamide
CID 113163231
2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(2,4,6-trimethylphenyl)acetamide
CID 113163284
N-[2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]ethyl]-3-phenylpropanamide
CID 113055114
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylacetamide
CID 60655471

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-[3-(dimethylamino)propyl]acetamide?
The IUPAC name of 2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-[3-(dimethylamino)propyl]acetamide (CID 113163211) is 2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-[3-(dimethylamino)propyl]acetamide.
What is the SMILES notation for 2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-[3-(dimethylamino)propyl]acetamide?
The canonical SMILES for 2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-[3-(dimethylamino)propyl]acetamide is CC(=O)N(CC(=O)NCCCN(C)C)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-[3-(dimethylamino)propyl]acetamide?
The InChIKey is STKJNRDATLUYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-13(21)20(11-17(22)18-7-4-8-19(2)3)10-14-5-6-15-16(9-14)24-12-23-15/h5-6,9H,4,7-8,10-12H2,1-3H3,(H,18,22).
What are the key properties of 2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-[3-(dimethylamino)propyl]acetamide?
2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-[3-(dimethylamino)propyl]acetamide has a molecular weight of 335.40 g/mol, XLogP of 0.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-[3-(dimethylamino)propyl]acetamide is sourced from PubChem (CID 113163211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).