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

C28H30ClN3O6 — CID 3318512

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

N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-chloro-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 3318512) has the molecular formula C28H30ClN3O6 and a molecular weight of 540.02 g/mol. Its IUPAC name is N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-chloro-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-chloro-N-(2-morpholin-4-ylethyl)benzamide
• PubChem CID: 3318512
• Molecular Formula: C28H30ClN3O6
• Molecular Weight: 540.02 g/mol
• Exact Mass: 539.18
• IUPAC Name: N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-chloro-N-(2-morpholin-4-ylethyl)benzamide
• SMILES: O=C(CN(CCN1CCOCC1)C(=O)c1ccc(Cl)cc1)N(Cc1ccc2c(c1)OCO2)Cc1ccco1
• InChI: InChI=1S/C28H30ClN3O6/c29-23-6-4-22(5-7-23)28(34)31(10-9-30-11-14-35-15-12-30)19-27(33)32(18-24-2-1-13-36-24)17-21-3-8-25-26(16-21)38-20-37-25/h1-8,13,16H,9-12,14-15,17-20H2
• InChIKey: XBQMSFKLDSKMBA-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 84.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.02
LogP ≤ 5	3.67
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]-4-chloro-N-(2-morpholin-4-ylethyl)benzamide?

The IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-chloro-N-(2-morpholin-4-ylethyl)benzamide (CID 3318512) is N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-chloro-N-(2-morpholin-4-ylethyl)benzamide.

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

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

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

The InChIKey is XBQMSFKLDSKMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN3O6/c29-23-6-4-22(5-7-23)28(34)31(10-9-30-11-14-35-15-12-30)19-27(33)32(18-24-2-1-13-36-24)17-21-3-8-25-26(16-21)38-20-37-25/h1-8,13,16H,9-12,14-15,17-20H2.

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

N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-chloro-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 540.02 g/mol, XLogP of 3.67, 10 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]-4-chloro-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 3318512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).