N-[2-(1,3-benzodioxol-4-yl)ethyl]-2-(6-carbamimidoyl-1H-benzimidazol-2-yl)pyridine-3-carboxamide

C23H20N6O3 — CID 22125570

IUPACN-[2-(1,3-benzodioxol-4-yl)ethyl]-2-(6-carbamimidoyl-1H-benzimidazol-2-yl)pyridine-3-carboxamide
SMILES[H]/N=C(\N)c1ccc2nc(-c3ncccc3C(=O)NCCc3cccc4c3OCO4)[nH]c2c1
InChIInChI=1S/C23H20N6O3/c24-21(25)14-6-7-16-17(11-14)29-22(28-16)19-15(4-2-9-26-19)23(30)27-10-8-13-3-1-5-18-20(13)32-12-31-18/h1-7,9,11H,8,10,12H2,(H3,24,25)(H,27,30)(H,28,29)
InChIKeyQOSJQRKBFBTZOX-UHFFFAOYSA-N
MW428.45 g/mol
LogP2.61
Rot. Bonds6

About N-[2-(1,3-benzodioxol-4-yl)ethyl]-2-(6-carbamimidoyl-1H-benzimidazol-2-yl)pyridine-3-carboxamide

N-[2-(1,3-benzodioxol-4-yl)ethyl]-2-(6-carbamimidoyl-1H-benzimidazol-2-yl)pyridine-3-carboxamide (PubChem CID 22125570) has the molecular formula C23H20N6O3 and a molecular weight of 428.45 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-4-yl)ethyl]-2-(6-carbamimidoyl-1H-benzimidazol-2-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-4-yl)ethyl]-2-(6-carbamimidoyl-1H-benzimidazol-2-yl)pyridine-3-carboxamide
PubChem CID22125570
Molecular FormulaC23H20N6O3
Molecular Weight428.45 g/mol
Exact Mass428.16
IUPAC NameN-[2-(1,3-benzodioxol-4-yl)ethyl]-2-(6-carbamimidoyl-1H-benzimidazol-2-yl)pyridine-3-carboxamide
SMILES[H]/N=C(\N)c1ccc2nc(-c3ncccc3C(=O)NCCc3cccc4c3OCO4)[nH]c2c1
InChIInChI=1S/C23H20N6O3/c24-21(25)14-6-7-16-17(11-14)29-22(28-16)19-15(4-2-9-26-19)23(30)27-10-8-13-3-1-5-18-20(13)32-12-31-18/h1-7,9,11H,8,10,12H2,(H3,24,25)(H,27,30)(H,28,29)
InChIKeyQOSJQRKBFBTZOX-UHFFFAOYSA-N
XLogP2.61
TPSA139.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-4-yl)ethyl]-2-(6-carbamimidoyl-1H-benzimidazol-2-yl)pyridine-3-carboxamide?
The IUPAC name of N-[2-(1,3-benzodioxol-4-yl)ethyl]-2-(6-carbamimidoyl-1H-benzimidazol-2-yl)pyridine-3-carboxamide (CID 22125570) is N-[2-(1,3-benzodioxol-4-yl)ethyl]-2-(6-carbamimidoyl-1H-benzimidazol-2-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-4-yl)ethyl]-2-(6-carbamimidoyl-1H-benzimidazol-2-yl)pyridine-3-carboxamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-4-yl)ethyl]-2-(6-carbamimidoyl-1H-benzimidazol-2-yl)pyridine-3-carboxamide is [H]/N=C(\N)c1ccc2nc(-c3ncccc3C(=O)NCCc3cccc4c3OCO4)[nH]c2c1.
What is the InChIKey of N-[2-(1,3-benzodioxol-4-yl)ethyl]-2-(6-carbamimidoyl-1H-benzimidazol-2-yl)pyridine-3-carboxamide?
The InChIKey is QOSJQRKBFBTZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O3/c24-21(25)14-6-7-16-17(11-14)29-22(28-16)19-15(4-2-9-26-19)23(30)27-10-8-13-3-1-5-18-20(13)32-12-31-18/h1-7,9,11H,8,10,12H2,(H3,24,25)(H,27,30)(H,28,29).
What are the key properties of N-[2-(1,3-benzodioxol-4-yl)ethyl]-2-(6-carbamimidoyl-1H-benzimidazol-2-yl)pyridine-3-carboxamide?
N-[2-(1,3-benzodioxol-4-yl)ethyl]-2-(6-carbamimidoyl-1H-benzimidazol-2-yl)pyridine-3-carboxamide has a molecular weight of 428.45 g/mol, XLogP of 2.61, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-4-yl)ethyl]-2-(6-carbamimidoyl-1H-benzimidazol-2-yl)pyridine-3-carboxamide is sourced from PubChem (CID 22125570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).