N-[2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-6-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxamide

C22H23ClN4O3 — CID 76559603

About N-[2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-6-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxamide

N-[2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-6-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 76559603) has the molecular formula C22H23ClN4O3 and a molecular weight of 426.90 g/mol. Its IUPAC name is N-[2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-6-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

• Compound Name: N-[2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-6-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
• PubChem CID: 76559603
• Molecular Formula: C22H23ClN4O3
• Molecular Weight: 426.90 g/mol
• Exact Mass: 426.15
• IUPAC Name: N-[2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-6-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
• SMILES: CN1CCC(NC(=O)c2cc3c(cc2Cl)OCCO3)CC1c1nc2ccccc2[nH]1
• InChI: InChI=1S/C22H23ClN4O3/c1-27-7-6-13(10-18(27)21-25-16-4-2-3-5-17(16)26-21)24-22(28)14-11-19-20(12-15(14)23)30-9-8-29-19/h2-5,11-13,18H,6-10H2,1H3,(H,24,28)(H,25,26)
• InChIKey: AOGPTXHFASKGAH-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 79.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.90
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-6-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxamide?

The IUPAC name of N-[2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-6-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 76559603) is N-[2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-6-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

What is the SMILES notation for N-[2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-6-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxamide?

The canonical SMILES for N-[2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-6-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxamide is CN1CCC(NC(=O)c2cc3c(cc2Cl)OCCO3)CC1c1nc2ccccc2[nH]1.

What is the InChIKey of N-[2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-6-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxamide?

The InChIKey is AOGPTXHFASKGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O3/c1-27-7-6-13(10-18(27)21-25-16-4-2-3-5-17(16)26-21)24-22(28)14-11-19-20(12-15(14)23)30-9-8-29-19/h2-5,11-13,18H,6-10H2,1H3,(H,24,28)(H,25,26).

What are the key properties of N-[2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-6-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxamide?

N-[2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-6-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 426.90 g/mol, XLogP of 3.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-6-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 76559603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).