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

C26H24N6O3 — CID 57189223

IUPAC2-(6-carbamimidoyl-1H-benzimidazol-2-yl)-N-[2-(1,3-dioxol-4-yl)-3-phenylpropyl]pyridine-3-carboxamide
SMILES[H]/N=C(\N)c1ccc2nc(-c3ncccc3C(=O)NCC(Cc3ccccc3)C3=COCO3)[nH]c2c1
InChIInChI=1S/C26H24N6O3/c27-24(28)17-8-9-20-21(12-17)32-25(31-20)23-19(7-4-10-29-23)26(33)30-13-18(22-14-34-15-35-22)11-16-5-2-1-3-6-16/h1-10,12,14,18H,11,13,15H2,(H3,27,28)(H,30,33)(H,31,32)
InChIKeyAIEZZFGYADWTNH-UHFFFAOYSA-N
MW468.52 g/mol
LogP3.34
Rot. Bonds8

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

2-(6-carbamimidoyl-1H-benzimidazol-2-yl)-N-[2-(1,3-dioxol-4-yl)-3-phenylpropyl]pyridine-3-carboxamide (PubChem CID 57189223) has the molecular formula C26H24N6O3 and a molecular weight of 468.52 g/mol. Its IUPAC name is 2-(6-carbamimidoyl-1H-benzimidazol-2-yl)-N-[2-(1,3-dioxol-4-yl)-3-phenylpropyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(6-carbamimidoyl-1H-benzimidazol-2-yl)-N-[2-(1,3-dioxol-4-yl)-3-phenylpropyl]pyridine-3-carboxamide
PubChem CID57189223
Molecular FormulaC26H24N6O3
Molecular Weight468.52 g/mol
Exact Mass468.19
IUPAC Name2-(6-carbamimidoyl-1H-benzimidazol-2-yl)-N-[2-(1,3-dioxol-4-yl)-3-phenylpropyl]pyridine-3-carboxamide
SMILES[H]/N=C(\N)c1ccc2nc(-c3ncccc3C(=O)NCC(Cc3ccccc3)C3=COCO3)[nH]c2c1
InChIInChI=1S/C26H24N6O3/c27-24(28)17-8-9-20-21(12-17)32-25(31-20)23-19(7-4-10-29-23)26(33)30-13-18(22-14-34-15-35-22)11-16-5-2-1-3-6-16/h1-10,12,14,18H,11,13,15H2,(H3,27,28)(H,30,33)(H,31,32)
InChIKeyAIEZZFGYADWTNH-UHFFFAOYSA-N
XLogP3.34
TPSA139.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.52
LogP ≤ 53.34
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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Related Compounds

2-(6-carbamimidoyl-1H-benzimidazol-2-yl)-N-(2-methoxyethyl)pyridine-3-carboxamide
CID 22125539
N-[2-(1,3-benzodioxol-4-yl)ethyl]-2-(6-carbamimidoyl-1H-benzimidazol-2-yl)pyridine-3-carboxamide
CID 22125570
2-(3-methyl-2-pyridinyl)-3H-benzimidazole-5-carboximidamide
CID 153286644
2-(3-methyl-2-pyridinyl)-3H-benzimidazole-5-carboximidamide;dihydrochloride
CID 153286643
N-benzyl-2-[2-(6-carbamimidoyl-1H-benzimidazol-2-yl)ethyl]-3H-benzimidazole-5-carboxamide
CID 54430796
2-(4-phenylphenyl)-3H-benzimidazole-5-carboximidamide
CID 15435186
5-[2-(1H-benzimidazol-2-yl)-2-(6-carbamimidoyl-1H-benzimidazol-2-yl)ethyl]-N-(pyridin-3-ylmethyl)furan-2-carboxamide
CID 70114340
2-[4-[[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)phenyl]methyl]phenyl]-3H-benzimidazole-5-carboximidamide
CID 10227902
2-(5-methylpyrazin-2-yl)-3H-benzimidazole-5-carboximidamide
CID 22125515
2-[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)selenophen-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride
CID 146014497
2-[4-(4-carbamimidoylphenyl)phenyl]-3H-benzimidazole-5-carboximidamide
CID 5327049
4-carbamimidoyl-N-(1-oxo-1,3-diphenylpropan-2-yl)benzamide
CID 174325518

Frequently Asked Questions

What is the IUPAC name of 2-(6-carbamimidoyl-1H-benzimidazol-2-yl)-N-[2-(1,3-dioxol-4-yl)-3-phenylpropyl]pyridine-3-carboxamide?
The IUPAC name of 2-(6-carbamimidoyl-1H-benzimidazol-2-yl)-N-[2-(1,3-dioxol-4-yl)-3-phenylpropyl]pyridine-3-carboxamide (CID 57189223) is 2-(6-carbamimidoyl-1H-benzimidazol-2-yl)-N-[2-(1,3-dioxol-4-yl)-3-phenylpropyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(6-carbamimidoyl-1H-benzimidazol-2-yl)-N-[2-(1,3-dioxol-4-yl)-3-phenylpropyl]pyridine-3-carboxamide?
The canonical SMILES for 2-(6-carbamimidoyl-1H-benzimidazol-2-yl)-N-[2-(1,3-dioxol-4-yl)-3-phenylpropyl]pyridine-3-carboxamide is [H]/N=C(\N)c1ccc2nc(-c3ncccc3C(=O)NCC(Cc3ccccc3)C3=COCO3)[nH]c2c1.
What is the InChIKey of 2-(6-carbamimidoyl-1H-benzimidazol-2-yl)-N-[2-(1,3-dioxol-4-yl)-3-phenylpropyl]pyridine-3-carboxamide?
The InChIKey is AIEZZFGYADWTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O3/c27-24(28)17-8-9-20-21(12-17)32-25(31-20)23-19(7-4-10-29-23)26(33)30-13-18(22-14-34-15-35-22)11-16-5-2-1-3-6-16/h1-10,12,14,18H,11,13,15H2,(H3,27,28)(H,30,33)(H,31,32).
What are the key properties of 2-(6-carbamimidoyl-1H-benzimidazol-2-yl)-N-[2-(1,3-dioxol-4-yl)-3-phenylpropyl]pyridine-3-carboxamide?
2-(6-carbamimidoyl-1H-benzimidazol-2-yl)-N-[2-(1,3-dioxol-4-yl)-3-phenylpropyl]pyridine-3-carboxamide has a molecular weight of 468.52 g/mol, XLogP of 3.34, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-carbamimidoyl-1H-benzimidazol-2-yl)-N-[2-(1,3-dioxol-4-yl)-3-phenylpropyl]pyridine-3-carboxamide is sourced from PubChem (CID 57189223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).