(3S)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C18H17N3O4 — CID 95193019

About (3S)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 95193019) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is (3S)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 95193019
• Molecular Formula: C18H17N3O4
• Molecular Weight: 339.35 g/mol
• Exact Mass: 339.12
• IUPAC Name: (3S)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: COc1ccc2nc(CNC(=O)[C@@H]3COc4ccccc4O3)[nH]c2c1
• InChI: InChI=1S/C18H17N3O4/c1-23-11-6-7-12-13(8-11)21-17(20-12)9-19-18(22)16-10-24-14-4-2-3-5-15(14)25-16/h2-8,16H,9-10H2,1H3,(H,19,22)(H,20,21)/t16-/m0/s1
• InChIKey: ZYJYCORBUUVKAC-INIZCTEOSA-N
• XLogP: 2.03
• TPSA: 85.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	339.35
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The IUPAC name of (3S)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 95193019) is (3S)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

What is the SMILES notation for (3S)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The canonical SMILES for (3S)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is COc1ccc2nc(CNC(=O)[C@@H]3COc4ccccc4O3)[nH]c2c1.

What is the InChIKey of (3S)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The InChIKey is ZYJYCORBUUVKAC-INIZCTEOSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-23-11-6-7-12-13(8-11)21-17(20-12)9-19-18(22)16-10-24-14-4-2-3-5-15(14)25-16/h2-8,16H,9-10H2,1H3,(H,19,22)(H,20,21)/t16-/m0/s1.

What are the key properties of (3S)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

(3S)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 339.35 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 95193019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).