5-(1,3-benzodioxol-5-ylmethylamino)-N-(3-methoxypropyl)pyrazine-2-carboxamide

C17H20N4O4 — CID 109276045

IUPAC5-(1,3-benzodioxol-5-ylmethylamino)-N-(3-methoxypropyl)pyrazine-2-carboxamide
SMILESCOCCCNC(=O)c1cnc(NCc2ccc3c(c2)OCO3)cn1
InChIInChI=1S/C17H20N4O4/c1-23-6-2-5-18-17(22)13-9-21-16(10-19-13)20-8-12-3-4-14-15(7-12)25-11-24-14/h3-4,7,9-10H,2,5-6,8,11H2,1H3,(H,18,22)(H,20,21)
InChIKeyPKUQKWLTXPFFOA-UHFFFAOYSA-N
MW344.37 g/mol
LogP1.58
Rot. Bonds8

About 5-(1,3-benzodioxol-5-ylmethylamino)-N-(3-methoxypropyl)pyrazine-2-carboxamide

5-(1,3-benzodioxol-5-ylmethylamino)-N-(3-methoxypropyl)pyrazine-2-carboxamide (PubChem CID 109276045) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethylamino)-N-(3-methoxypropyl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylmethylamino)-N-(3-methoxypropyl)pyrazine-2-carboxamide
PubChem CID109276045
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC Name5-(1,3-benzodioxol-5-ylmethylamino)-N-(3-methoxypropyl)pyrazine-2-carboxamide
SMILESCOCCCNC(=O)c1cnc(NCc2ccc3c(c2)OCO3)cn1
InChIInChI=1S/C17H20N4O4/c1-23-6-2-5-18-17(22)13-9-21-16(10-19-13)20-8-12-3-4-14-15(7-12)25-11-24-14/h3-4,7,9-10H,2,5-6,8,11H2,1H3,(H,18,22)(H,20,21)
InChIKeyPKUQKWLTXPFFOA-UHFFFAOYSA-N
XLogP1.58
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(1,3-benzodioxol-5-ylmethylamino)-N-[3-(dimethylamino)propyl]pyrazine-2-carboxamide
CID 109277751
5-(1,3-benzodioxol-5-ylmethylamino)-N-[(2-methoxyphenyl)methyl]pyrazine-2-carboxamide
CID 109282177
4-(1,3-benzodioxol-5-ylmethylamino)-N-(3-methoxypropyl)pyridine-2-carboxamide
CID 109206048
5-(1,3-benzodioxol-5-ylmethylamino)-N-cyclopentylpyrazine-2-carboxamide
CID 109273911
5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(3-methoxypropyl)pyridine-3,5-dicarboxamide
CID 109103588
6-(1,3-benzodioxol-5-ylmethylamino)-N-pentylpyrimidine-4-carboxamide
CID 109349254
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methoxypropylamino)pyrimidine-5-carboxamide
CID 109251873
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(3-methoxypropylamino)pyrazine-2-carboxamide
CID 109276356
2-(1,3-benzodioxol-5-ylmethylamino)-N-(3-methoxypropyl)acetamide
CID 60647411
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-ethoxyanilino)pyrazine-2-carboxamide
CID 109282638
6-(1,3-benzodioxol-5-ylmethylamino)-N-[3-(dimethylamino)propyl]-2-methylpyrimidine-4-carboxamide
CID 109366722
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine
CID 112886197

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethylamino)-N-(3-methoxypropyl)pyrazine-2-carboxamide?
The IUPAC name of 5-(1,3-benzodioxol-5-ylmethylamino)-N-(3-methoxypropyl)pyrazine-2-carboxamide (CID 109276045) is 5-(1,3-benzodioxol-5-ylmethylamino)-N-(3-methoxypropyl)pyrazine-2-carboxamide.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethylamino)-N-(3-methoxypropyl)pyrazine-2-carboxamide?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethylamino)-N-(3-methoxypropyl)pyrazine-2-carboxamide is COCCCNC(=O)c1cnc(NCc2ccc3c(c2)OCO3)cn1.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethylamino)-N-(3-methoxypropyl)pyrazine-2-carboxamide?
The InChIKey is PKUQKWLTXPFFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4/c1-23-6-2-5-18-17(22)13-9-21-16(10-19-13)20-8-12-3-4-14-15(7-12)25-11-24-14/h3-4,7,9-10H,2,5-6,8,11H2,1H3,(H,18,22)(H,20,21).
What are the key properties of 5-(1,3-benzodioxol-5-ylmethylamino)-N-(3-methoxypropyl)pyrazine-2-carboxamide?
5-(1,3-benzodioxol-5-ylmethylamino)-N-(3-methoxypropyl)pyrazine-2-carboxamide has a molecular weight of 344.37 g/mol, XLogP of 1.58, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-ylmethylamino)-N-(3-methoxypropyl)pyrazine-2-carboxamide is sourced from PubChem (CID 109276045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).