2-(1,3-benzodioxol-5-ylmethylamino)-N-(pyridin-4-ylmethyl)acetamide

C16H17N3O3 — CID 108998669

IUPAC2-(1,3-benzodioxol-5-ylmethylamino)-N-(pyridin-4-ylmethyl)acetamide
SMILESO=C(CNCc1ccc2c(c1)OCO2)NCc1ccncc1
InChIInChI=1S/C16H17N3O3/c20-16(19-9-12-3-5-17-6-4-12)10-18-8-13-1-2-14-15(7-13)22-11-21-14/h1-7,18H,8-11H2,(H,19,20)
InChIKeyWAXMUZGWUABYOQ-UHFFFAOYSA-N
MW299.33 g/mol
LogP1.22
Rot. Bonds6

About 2-(1,3-benzodioxol-5-ylmethylamino)-N-(pyridin-4-ylmethyl)acetamide

2-(1,3-benzodioxol-5-ylmethylamino)-N-(pyridin-4-ylmethyl)acetamide (PubChem CID 108998669) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethylamino)-N-(pyridin-4-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethylamino)-N-(pyridin-4-ylmethyl)acetamide
PubChem CID108998669
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name2-(1,3-benzodioxol-5-ylmethylamino)-N-(pyridin-4-ylmethyl)acetamide
SMILESO=C(CNCc1ccc2c(c1)OCO2)NCc1ccncc1
InChIInChI=1S/C16H17N3O3/c20-16(19-9-12-3-5-17-6-4-12)10-18-8-13-1-2-14-15(7-13)22-11-21-14/h1-7,18H,8-11H2,(H,19,20)
InChIKeyWAXMUZGWUABYOQ-UHFFFAOYSA-N
XLogP1.22
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3-(pyridin-4-ylmethylamino)propanamide
CID 109022575
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)methylamino]acetamide
CID 108997703
N-(1,3-benzodioxol-5-yl)-2-(pyridin-4-ylmethylamino)acetamide
CID 108999711
N-(1,3-benzodioxol-5-ylmethyl)pyridine-4-carboxamide
CID 2089022
2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,2,2-trifluoroethyl)acetamide
CID 60647375
2-(1,3-benzodioxol-5-ylmethylamino)-N-(cyclopropylmethyl)acetamide
CID 60720069
N-(1,3-benzodioxol-5-ylmethyl)-N'-methyl-N'-(2-pyridin-4-ylethyl)propanediamide
CID 108947159
2-(1,3-benzodioxol-5-yloxy)-N-(pyridin-4-ylmethyl)acetamide
CID 3163479
2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-N-(pyridin-4-ylmethyl)acetamide
CID 113151374
N-(1,3-benzodioxol-5-ylmethyl)-2-[methylsulfonyl(pyridin-4-ylmethyl)amino]acetamide
CID 113151758
2-(1,3-benzodioxol-5-ylmethylamino)-N-[3-(dimethylamino)propyl]acetamide
CID 108995204
2-(1,3-benzodioxol-5-ylmethylamino)-N-(3-methoxypropyl)acetamide
CID 60647411

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-N-(pyridin-4-ylmethyl)acetamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-N-(pyridin-4-ylmethyl)acetamide (CID 108998669) is 2-(1,3-benzodioxol-5-ylmethylamino)-N-(pyridin-4-ylmethyl)acetamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethylamino)-N-(pyridin-4-ylmethyl)acetamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethylamino)-N-(pyridin-4-ylmethyl)acetamide is O=C(CNCc1ccc2c(c1)OCO2)NCc1ccncc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethylamino)-N-(pyridin-4-ylmethyl)acetamide?
The InChIKey is WAXMUZGWUABYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3/c20-16(19-9-12-3-5-17-6-4-12)10-18-8-13-1-2-14-15(7-13)22-11-21-14/h1-7,18H,8-11H2,(H,19,20).
What are the key properties of 2-(1,3-benzodioxol-5-ylmethylamino)-N-(pyridin-4-ylmethyl)acetamide?
2-(1,3-benzodioxol-5-ylmethylamino)-N-(pyridin-4-ylmethyl)acetamide has a molecular weight of 299.33 g/mol, XLogP of 1.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethylamino)-N-(pyridin-4-ylmethyl)acetamide is sourced from PubChem (CID 108998669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).