N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chloro-4-methylphenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide

C30H35ClN4O6 — CID 4119617

About N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chloro-4-methylphenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chloro-4-methylphenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide (PubChem CID 4119617) has the molecular formula C30H35ClN4O6 and a molecular weight of 583.09 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chloro-4-methylphenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chloro-4-methylphenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide
• PubChem CID: 4119617
• Molecular Formula: C30H35ClN4O6
• Molecular Weight: 583.09 g/mol
• Exact Mass: 582.22
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chloro-4-methylphenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide
• SMILES: Cc1ccc(CN(Cc2ccc3c(c2)OCO3)C(=O)CN(CCN2CCOCC2)C(=O)Nc2ccc(C)c(Cl)c2)o1
• InChI: InChI=1S/C30H35ClN4O6/c1-21-3-6-24(16-26(21)31)32-30(37)34(10-9-33-11-13-38-14-12-33)19-29(36)35(18-25-7-4-22(2)41-25)17-23-5-8-27-28(15-23)40-20-39-27/h3-8,15-16H,9-14,17-20H2,1-2H3,(H,32,37)
• InChIKey: CLKTUDFNQVSKHW-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 96.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.09
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chloro-4-methylphenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chloro-4-methylphenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide (CID 4119617) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chloro-4-methylphenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chloro-4-methylphenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chloro-4-methylphenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide is Cc1ccc(CN(Cc2ccc3c(c2)OCO3)C(=O)CN(CCN2CCOCC2)C(=O)Nc2ccc(C)c(Cl)c2)o1.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chloro-4-methylphenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide?

The InChIKey is CLKTUDFNQVSKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN4O6/c1-21-3-6-24(16-26(21)31)32-30(37)34(10-9-33-11-13-38-14-12-33)19-29(36)35(18-25-7-4-22(2)41-25)17-23-5-8-27-28(15-23)40-20-39-27/h3-8,15-16H,9-14,17-20H2,1-2H3,(H,32,37).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chloro-4-methylphenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide?

N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chloro-4-methylphenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide has a molecular weight of 583.09 g/mol, XLogP of 4.67, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chloro-4-methylphenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide is sourced from PubChem (CID 4119617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).