2-(1,3-benzodioxol-5-ylamino)-N-methyl-N-(2-pyridin-4-ylethyl)acetamide

C17H19N3O3 — CID 109001593

IUPAC2-(1,3-benzodioxol-5-ylamino)-N-methyl-N-(2-pyridin-4-ylethyl)acetamide
SMILESCN(CCc1ccncc1)C(=O)CNc1ccc2c(c1)OCO2
InChIInChI=1S/C17H19N3O3/c1-20(9-6-13-4-7-18-8-5-13)17(21)11-19-14-2-3-15-16(10-14)23-12-22-15/h2-5,7-8,10,19H,6,9,11-12H2,1H3
InChIKeyIAQOPGVIIGCOND-UHFFFAOYSA-N
MW313.36 g/mol
LogP1.92
Rot. Bonds6

About 2-(1,3-benzodioxol-5-ylamino)-N-methyl-N-(2-pyridin-4-ylethyl)acetamide

2-(1,3-benzodioxol-5-ylamino)-N-methyl-N-(2-pyridin-4-ylethyl)acetamide (PubChem CID 109001593) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylamino)-N-methyl-N-(2-pyridin-4-ylethyl)acetamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylamino)-N-methyl-N-(2-pyridin-4-ylethyl)acetamide
PubChem CID109001593
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name2-(1,3-benzodioxol-5-ylamino)-N-methyl-N-(2-pyridin-4-ylethyl)acetamide
SMILESCN(CCc1ccncc1)C(=O)CNc1ccc2c(c1)OCO2
InChIInChI=1S/C17H19N3O3/c1-20(9-6-13-4-7-18-8-5-13)17(21)11-19-14-2-3-15-16(10-14)23-12-22-15/h2-5,7-8,10,19H,6,9,11-12H2,1H3
InChIKeyIAQOPGVIIGCOND-UHFFFAOYSA-N
XLogP1.92
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-(4-tert-butylanilino)-N-methyl-N-(2-pyridin-4-ylethyl)acetamide
CID 109001538
N-(1,3-benzodioxol-5-ylmethyl)-N'-methyl-N'-(2-pyridin-4-ylethyl)propanediamide
CID 108947159
2-(3-chloro-4-methoxyanilino)-N-methyl-N-(2-pyridin-4-ylethyl)acetamide
CID 109001550
2-(1,3-benzodioxol-5-ylamino)-N-methyl-N-(2-pyridin-4-ylethyl)pyrimidine-4-carboxamide
CID 109309098
3-[2-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-1-(2-pyridin-4-ylethyl)urea
CID 113217368
N-(1,3-benzodioxol-5-yl)-3-pyridin-4-ylpropanamide
CID 110468454
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-methyl-N-(2-pyridin-4-ylethyl)acetamide
CID 109001489
N-methyl-2-(methylamino)-N-(2-pyridin-4-ylethyl)acetamide
CID 60913880
1-(1,3-benzodioxol-5-yl)-N-methyl-N-(2-pyridin-4-ylethyl)cyclopropane-1-carboxamide
CID 113198851
2,2-dimethyl-N-[2-[methyl(2-pyridin-4-ylethyl)amino]-2-oxoethyl]propanamide
CID 112993675
N-(1,3-benzodioxol-5-yl)-2-(pyridin-4-ylmethylamino)acetamide
CID 108999711
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(pyridin-4-ylmethyl)acetamide
CID 108999855

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-N-methyl-N-(2-pyridin-4-ylethyl)acetamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-N-methyl-N-(2-pyridin-4-ylethyl)acetamide (CID 109001593) is 2-(1,3-benzodioxol-5-ylamino)-N-methyl-N-(2-pyridin-4-ylethyl)acetamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylamino)-N-methyl-N-(2-pyridin-4-ylethyl)acetamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylamino)-N-methyl-N-(2-pyridin-4-ylethyl)acetamide is CN(CCc1ccncc1)C(=O)CNc1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylamino)-N-methyl-N-(2-pyridin-4-ylethyl)acetamide?
The InChIKey is IAQOPGVIIGCOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-20(9-6-13-4-7-18-8-5-13)17(21)11-19-14-2-3-15-16(10-14)23-12-22-15/h2-5,7-8,10,19H,6,9,11-12H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-ylamino)-N-methyl-N-(2-pyridin-4-ylethyl)acetamide?
2-(1,3-benzodioxol-5-ylamino)-N-methyl-N-(2-pyridin-4-ylethyl)acetamide has a molecular weight of 313.36 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylamino)-N-methyl-N-(2-pyridin-4-ylethyl)acetamide is sourced from PubChem (CID 109001593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).