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

C28H28N6O4 — CID 3192792

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

4-tert-butyl-N-[2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]tetrazol-5-yl]phenyl]benzamide (PubChem CID 3192792) has the molecular formula C28H28N6O4 and a molecular weight of 512.57 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]tetrazol-5-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]tetrazol-5-yl]phenyl]benzamide
• PubChem CID: 3192792
• Molecular Formula: C28H28N6O4
• Molecular Weight: 512.57 g/mol
• Exact Mass: 512.22
• IUPAC Name: 4-tert-butyl-N-[2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]tetrazol-5-yl]phenyl]benzamide
• SMILES: CC(C)(C)c1ccc(C(=O)Nc2ccccc2-c2nnn(CC(=O)Nc3ccc4c(c3)OCCO4)n2)cc1
• InChI: InChI=1S/C28H28N6O4/c1-28(2,3)19-10-8-18(9-11-19)27(36)30-22-7-5-4-6-21(22)26-31-33-34(32-26)17-25(35)29-20-12-13-23-24(16-20)38-15-14-37-23/h4-13,16H,14-15,17H2,1-3H3,(H,29,35)(H,30,36)
• InChIKey: LMFMBGLTFSOKMS-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 120.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.57
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-tert-butyl-N-[2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]tetrazol-5-yl]phenyl]benzamide (CID 3192792) is 4-tert-butyl-N-[2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]tetrazol-5-yl]phenyl]benzamide.

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

The canonical SMILES for 4-tert-butyl-N-[2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]tetrazol-5-yl]phenyl]benzamide is CC(C)(C)c1ccc(C(=O)Nc2ccccc2-c2nnn(CC(=O)Nc3ccc4c(c3)OCCO4)n2)cc1.

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

The InChIKey is LMFMBGLTFSOKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O4/c1-28(2,3)19-10-8-18(9-11-19)27(36)30-22-7-5-4-6-21(22)26-31-33-34(32-26)17-25(35)29-20-12-13-23-24(16-20)38-15-14-37-23/h4-13,16H,14-15,17H2,1-3H3,(H,29,35)(H,30,36).

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

4-tert-butyl-N-[2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]tetrazol-5-yl]phenyl]benzamide has a molecular weight of 512.57 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]tetrazol-5-yl]phenyl]benzamide is sourced from PubChem (CID 3192792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).