6-(1,3-benzodioxol-5-ylmethylamino)-N-propylpyridine-2-carboxamide

C17H19N3O3 — CID 117090083

IUPAC6-(1,3-benzodioxol-5-ylmethylamino)-N-propylpyridine-2-carboxamide
SMILESCCCNC(=O)c1cccc(NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C17H19N3O3/c1-2-8-18-17(21)13-4-3-5-16(20-13)19-10-12-6-7-14-15(9-12)23-11-22-14/h3-7,9H,2,8,10-11H2,1H3,(H,18,21)(H,19,20)
InChIKeyAQIMTTWFACEWID-UHFFFAOYSA-N
MW313.36 g/mol
LogP2.56
Rot. Bonds6

About 6-(1,3-benzodioxol-5-ylmethylamino)-N-propylpyridine-2-carboxamide

6-(1,3-benzodioxol-5-ylmethylamino)-N-propylpyridine-2-carboxamide (PubChem CID 117090083) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-ylmethylamino)-N-propylpyridine-2-carboxamide.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-ylmethylamino)-N-propylpyridine-2-carboxamide
PubChem CID117090083
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name6-(1,3-benzodioxol-5-ylmethylamino)-N-propylpyridine-2-carboxamide
SMILESCCCNC(=O)c1cccc(NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C17H19N3O3/c1-2-8-18-17(21)13-4-3-5-16(20-13)19-10-12-6-7-14-15(9-12)23-11-22-14/h3-7,9H,2,8,10-11H2,1H3,(H,18,21)(H,19,20)
InChIKeyAQIMTTWFACEWID-UHFFFAOYSA-N
XLogP2.56
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-(1,3-benzodioxol-5-ylmethylamino)-N-pentylpyrimidine-4-carboxamide
CID 109349254
6-(1,3-benzodioxol-5-ylmethylamino)-2-methyl-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 109370495
1-(1,3-benzodioxol-5-ylmethyl)-3-propylurea
CID 17277591
2-(1,3-benzodioxol-5-ylmethylamino)-N-propyl-1,3-thiazole-5-carboxamide
CID 117085721
6-(1,3-benzodioxol-5-ylmethylamino)-N-[3-(dimethylamino)propyl]-2-methylpyrimidine-4-carboxamide
CID 109366722
2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-phenylpyridine-2,6-dicarboxamide
CID 109098063
N-(1,3-benzodioxol-5-ylmethyl)-6-[(3-methylphenyl)methylamino]pyridazine-3-carboxamide
CID 109118236
5-(1,3-benzodioxol-5-ylmethylamino)-N-[3-(dimethylamino)propyl]pyrazine-2-carboxamide
CID 109277751
5-(1,3-benzodioxol-5-ylmethylamino)-N-(3-methoxypropyl)pyrazine-2-carboxamide
CID 109276045
3-[[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111845724
3-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-N-propylpropanamide
CID 86822152
6-(1,3-benzodioxol-5-ylmethylamino)-N-[(4-methylphenyl)methyl]pyridazine-3-carboxamide
CID 109118589

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-ylmethylamino)-N-propylpyridine-2-carboxamide?
The IUPAC name of 6-(1,3-benzodioxol-5-ylmethylamino)-N-propylpyridine-2-carboxamide (CID 117090083) is 6-(1,3-benzodioxol-5-ylmethylamino)-N-propylpyridine-2-carboxamide.
What is the SMILES notation for 6-(1,3-benzodioxol-5-ylmethylamino)-N-propylpyridine-2-carboxamide?
The canonical SMILES for 6-(1,3-benzodioxol-5-ylmethylamino)-N-propylpyridine-2-carboxamide is CCCNC(=O)c1cccc(NCc2ccc3c(c2)OCO3)n1.
What is the InChIKey of 6-(1,3-benzodioxol-5-ylmethylamino)-N-propylpyridine-2-carboxamide?
The InChIKey is AQIMTTWFACEWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-2-8-18-17(21)13-4-3-5-16(20-13)19-10-12-6-7-14-15(9-12)23-11-22-14/h3-7,9H,2,8,10-11H2,1H3,(H,18,21)(H,19,20).
What are the key properties of 6-(1,3-benzodioxol-5-ylmethylamino)-N-propylpyridine-2-carboxamide?
6-(1,3-benzodioxol-5-ylmethylamino)-N-propylpyridine-2-carboxamide has a molecular weight of 313.36 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-ylmethylamino)-N-propylpyridine-2-carboxamide is sourced from PubChem (CID 117090083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).