N-[2-[(4-methoxyphenyl)methylamino]-1-(4-methylphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C31H30N2O5S — CID 3201538

About N-[2-[(4-methoxyphenyl)methylamino]-1-(4-methylphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[2-[(4-methoxyphenyl)methylamino]-1-(4-methylphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 3201538) has the molecular formula C31H30N2O5S and a molecular weight of 542.66 g/mol. Its IUPAC name is N-[2-[(4-methoxyphenyl)methylamino]-1-(4-methylphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(4-methoxyphenyl)methylamino]-1-(4-methylphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• PubChem CID: 3201538
• Molecular Formula: C31H30N2O5S
• Molecular Weight: 542.66 g/mol
• Exact Mass: 542.19
• IUPAC Name: N-[2-[(4-methoxyphenyl)methylamino]-1-(4-methylphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• SMILES: COc1ccc(CNC(=O)C(c2ccc(C)cc2)N(Cc2cccs2)C(=O)c2ccc3c(c2)OCCO3)cc1
• InChI: InChI=1S/C31H30N2O5S/c1-21-5-9-23(10-6-21)29(30(34)32-19-22-7-12-25(36-2)13-8-22)33(20-26-4-3-17-39-26)31(35)24-11-14-27-28(18-24)38-16-15-37-27/h3-14,17-18,29H,15-16,19-20H2,1-2H3,(H,32,34)
• InChIKey: MXKVCRCITFDJEW-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.66
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-methoxyphenyl)methylamino]-1-(4-methylphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

The IUPAC name of N-[2-[(4-methoxyphenyl)methylamino]-1-(4-methylphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 3201538) is N-[2-[(4-methoxyphenyl)methylamino]-1-(4-methylphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

What is the SMILES notation for N-[2-[(4-methoxyphenyl)methylamino]-1-(4-methylphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

The canonical SMILES for N-[2-[(4-methoxyphenyl)methylamino]-1-(4-methylphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is COc1ccc(CNC(=O)C(c2ccc(C)cc2)N(Cc2cccs2)C(=O)c2ccc3c(c2)OCCO3)cc1.

What is the InChIKey of N-[2-[(4-methoxyphenyl)methylamino]-1-(4-methylphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

The InChIKey is MXKVCRCITFDJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O5S/c1-21-5-9-23(10-6-21)29(30(34)32-19-22-7-12-25(36-2)13-8-22)33(20-26-4-3-17-39-26)31(35)24-11-14-27-28(18-24)38-16-15-37-27/h3-14,17-18,29H,15-16,19-20H2,1-2H3,(H,32,34).

What are the key properties of N-[2-[(4-methoxyphenyl)methylamino]-1-(4-methylphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

N-[2-[(4-methoxyphenyl)methylamino]-1-(4-methylphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 542.66 g/mol, XLogP of 5.54, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4-methoxyphenyl)methylamino]-1-(4-methylphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 3201538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).