N-[2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]tetrazol-5-yl]phenyl]-3-phenylpropanamide

C26H24N6O4 — CID 3192797

About N-[2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]tetrazol-5-yl]phenyl]-3-phenylpropanamide

N-[2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]tetrazol-5-yl]phenyl]-3-phenylpropanamide (PubChem CID 3192797) has the molecular formula C26H24N6O4 and a molecular weight of 484.52 g/mol. Its IUPAC name is N-[2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]tetrazol-5-yl]phenyl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]tetrazol-5-yl]phenyl]-3-phenylpropanamide
• PubChem CID: 3192797
• Molecular Formula: C26H24N6O4
• Molecular Weight: 484.52 g/mol
• Exact Mass: 484.19
• IUPAC Name: N-[2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]tetrazol-5-yl]phenyl]-3-phenylpropanamide
• SMILES: O=C(Cn1nnc(-c2ccccc2NC(=O)CCc2ccccc2)n1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C26H24N6O4/c33-24(13-10-18-6-2-1-3-7-18)28-21-9-5-4-8-20(21)26-29-31-32(30-26)17-25(34)27-19-11-12-22-23(16-19)36-15-14-35-22/h1-9,11-12,16H,10,13-15,17H2,(H,27,34)(H,28,33)
• InChIKey: XHOAVAMQTGFLFF-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 120.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.52
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]tetrazol-5-yl]phenyl]-3-phenylpropanamide?

The IUPAC name of N-[2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]tetrazol-5-yl]phenyl]-3-phenylpropanamide (CID 3192797) is N-[2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]tetrazol-5-yl]phenyl]-3-phenylpropanamide.

What is the SMILES notation for N-[2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]tetrazol-5-yl]phenyl]-3-phenylpropanamide?

The canonical SMILES for N-[2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]tetrazol-5-yl]phenyl]-3-phenylpropanamide is O=C(Cn1nnc(-c2ccccc2NC(=O)CCc2ccccc2)n1)Nc1ccc2c(c1)OCCO2.

What is the InChIKey of N-[2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]tetrazol-5-yl]phenyl]-3-phenylpropanamide?

The InChIKey is XHOAVAMQTGFLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O4/c33-24(13-10-18-6-2-1-3-7-18)28-21-9-5-4-8-20(21)26-29-31-32(30-26)17-25(34)27-19-11-12-22-23(16-19)36-15-14-35-22/h1-9,11-12,16H,10,13-15,17H2,(H,27,34)(H,28,33).

What are the key properties of N-[2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]tetrazol-5-yl]phenyl]-3-phenylpropanamide?

N-[2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]tetrazol-5-yl]phenyl]-3-phenylpropanamide has a molecular weight of 484.52 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]tetrazol-5-yl]phenyl]-3-phenylpropanamide is sourced from PubChem (CID 3192797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).