N-[(1S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxo-1-phenylethyl]-N-methylpyridine-2-carboxamide

C23H21N3O4 — CID 7044138

About N-[(1S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxo-1-phenylethyl]-N-methylpyridine-2-carboxamide

N-[(1S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxo-1-phenylethyl]-N-methylpyridine-2-carboxamide (PubChem CID 7044138) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is N-[(1S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxo-1-phenylethyl]-N-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxo-1-phenylethyl]-N-methylpyridine-2-carboxamide
• PubChem CID: 7044138
• Molecular Formula: C23H21N3O4
• Molecular Weight: 403.44 g/mol
• Exact Mass: 403.15
• IUPAC Name: N-[(1S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxo-1-phenylethyl]-N-methylpyridine-2-carboxamide
• SMILES: CN(C(=O)c1ccccn1)[C@H](C(=O)Nc1ccc2c(c1)OCCO2)c1ccccc1
• InChI: InChI=1S/C23H21N3O4/c1-26(23(28)18-9-5-6-12-24-18)21(16-7-3-2-4-8-16)22(27)25-17-10-11-19-20(15-17)30-14-13-29-19/h2-12,15,21H,13-14H2,1H3,(H,25,27)/t21-/m0/s1
• InChIKey: NYBWYBFKYPGZTP-NRFANRHFSA-N
• XLogP: 3.30
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.44
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxo-1-phenylethyl]-N-methylpyridine-2-carboxamide?

The IUPAC name of N-[(1S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxo-1-phenylethyl]-N-methylpyridine-2-carboxamide (CID 7044138) is N-[(1S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxo-1-phenylethyl]-N-methylpyridine-2-carboxamide.

What is the SMILES notation for N-[(1S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxo-1-phenylethyl]-N-methylpyridine-2-carboxamide?

The canonical SMILES for N-[(1S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxo-1-phenylethyl]-N-methylpyridine-2-carboxamide is CN(C(=O)c1ccccn1)[C@H](C(=O)Nc1ccc2c(c1)OCCO2)c1ccccc1.

What is the InChIKey of N-[(1S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxo-1-phenylethyl]-N-methylpyridine-2-carboxamide?

The InChIKey is NYBWYBFKYPGZTP-NRFANRHFSA-N. The full InChI is InChI=1S/C23H21N3O4/c1-26(23(28)18-9-5-6-12-24-18)21(16-7-3-2-4-8-16)22(27)25-17-10-11-19-20(15-17)30-14-13-29-19/h2-12,15,21H,13-14H2,1H3,(H,25,27)/t21-/m0/s1.

What are the key properties of N-[(1S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxo-1-phenylethyl]-N-methylpyridine-2-carboxamide?

N-[(1S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxo-1-phenylethyl]-N-methylpyridine-2-carboxamide has a molecular weight of 403.44 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxo-1-phenylethyl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 7044138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).