N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-4-phenylbenzamide

C34H35N3O6 — CID 3251656

About N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-4-phenylbenzamide

N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-4-phenylbenzamide (PubChem CID 3251656) has the molecular formula C34H35N3O6 and a molecular weight of 581.67 g/mol. Its IUPAC name is N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-4-phenylbenzamide.

Molecular Properties

• Compound Name: N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-4-phenylbenzamide
• PubChem CID: 3251656
• Molecular Formula: C34H35N3O6
• Molecular Weight: 581.67 g/mol
• Exact Mass: 581.25
• IUPAC Name: N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-4-phenylbenzamide
• SMILES: O=C(CN(CCN1CCOCC1)C(=O)c1ccc(-c2ccccc2)cc1)N(Cc1ccc2c(c1)OCO2)Cc1ccco1
• InChI: InChI=1S/C34H35N3O6/c38-33(37(23-30-7-4-18-41-30)22-26-8-13-31-32(21-26)43-25-42-31)24-36(15-14-35-16-19-40-20-17-35)34(39)29-11-9-28(10-12-29)27-5-2-1-3-6-27/h1-13,18,21H,14-17,19-20,22-25H2
• InChIKey: GDRKVBOMRDKNCX-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 84.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.67
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-4-phenylbenzamide?

The IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-4-phenylbenzamide (CID 3251656) is N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-4-phenylbenzamide.

What is the SMILES notation for N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-4-phenylbenzamide?

The canonical SMILES for N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-4-phenylbenzamide is O=C(CN(CCN1CCOCC1)C(=O)c1ccc(-c2ccccc2)cc1)N(Cc1ccc2c(c1)OCO2)Cc1ccco1.

What is the InChIKey of N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-4-phenylbenzamide?

The InChIKey is GDRKVBOMRDKNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N3O6/c38-33(37(23-30-7-4-18-41-30)22-26-8-13-31-32(21-26)43-25-42-31)24-36(15-14-35-16-19-40-20-17-35)34(39)29-11-9-28(10-12-29)27-5-2-1-3-6-27/h1-13,18,21H,14-17,19-20,22-25H2.

What are the key properties of N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-4-phenylbenzamide?

N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-4-phenylbenzamide has a molecular weight of 581.67 g/mol, XLogP of 4.68, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-4-phenylbenzamide is sourced from PubChem (CID 3251656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).