4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[(2-methylphenyl)methyl]pyridine-2-carboxamide

C22H21N3O3 — CID 109210020

About 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[(2-methylphenyl)methyl]pyridine-2-carboxamide

4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[(2-methylphenyl)methyl]pyridine-2-carboxamide (PubChem CID 109210020) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[(2-methylphenyl)methyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[(2-methylphenyl)methyl]pyridine-2-carboxamide
• PubChem CID: 109210020
• Molecular Formula: C22H21N3O3
• Molecular Weight: 375.43 g/mol
• Exact Mass: 375.16
• IUPAC Name: 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[(2-methylphenyl)methyl]pyridine-2-carboxamide
• SMILES: Cc1ccccc1CNC(=O)c1cc(Nc2ccc3c(c2)OCCO3)ccn1
• InChI: InChI=1S/C22H21N3O3/c1-15-4-2-3-5-16(15)14-24-22(26)19-12-18(8-9-23-19)25-17-6-7-20-21(13-17)28-11-10-27-20/h2-9,12-13H,10-11,14H2,1H3,(H,23,25)(H,24,26)
• InChIKey: NQBQLUNTTGZJHF-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 72.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	375.43
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[(2-methylphenyl)methyl]pyridine-2-carboxamide?

The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[(2-methylphenyl)methyl]pyridine-2-carboxamide (CID 109210020) is 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[(2-methylphenyl)methyl]pyridine-2-carboxamide.

What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[(2-methylphenyl)methyl]pyridine-2-carboxamide?

The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[(2-methylphenyl)methyl]pyridine-2-carboxamide is Cc1ccccc1CNC(=O)c1cc(Nc2ccc3c(c2)OCCO3)ccn1.

What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[(2-methylphenyl)methyl]pyridine-2-carboxamide?

The InChIKey is NQBQLUNTTGZJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-15-4-2-3-5-16(15)14-24-22(26)19-12-18(8-9-23-19)25-17-6-7-20-21(13-17)28-11-10-27-20/h2-9,12-13H,10-11,14H2,1H3,(H,23,25)(H,24,26).

What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[(2-methylphenyl)methyl]pyridine-2-carboxamide?

4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[(2-methylphenyl)methyl]pyridine-2-carboxamide has a molecular weight of 375.43 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[(2-methylphenyl)methyl]pyridine-2-carboxamide is sourced from PubChem (CID 109210020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).