N,4-dibutyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide

C33H44N2O4S — CID 5112185

About N,4-dibutyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide

N,4-dibutyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide (PubChem CID 5112185) has the molecular formula C33H44N2O4S and a molecular weight of 564.79 g/mol. Its IUPAC name is N,4-dibutyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: N,4-dibutyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide
• PubChem CID: 5112185
• Molecular Formula: C33H44N2O4S
• Molecular Weight: 564.79 g/mol
• Exact Mass: 564.30
• IUPAC Name: N,4-dibutyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide
• SMILES: CCCCc1ccc(C(=O)N(CCCC)CC(=O)N(CCc2ccc(OC)c(OC)c2)Cc2ccc(C)s2)cc1
• InChI: InChI=1S/C33H44N2O4S/c1-6-8-10-26-12-15-28(16-13-26)33(37)35(20-9-7-2)24-32(36)34(23-29-17-11-25(3)40-29)21-19-27-14-18-30(38-4)31(22-27)39-5/h11-18,22H,6-10,19-21,23-24H2,1-5H3
• InChIKey: ILFFTOJIDCWIJT-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.79
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N,4-dibutyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide?

The IUPAC name of N,4-dibutyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide (CID 5112185) is N,4-dibutyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide.

What is the SMILES notation for N,4-dibutyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide?

The canonical SMILES for N,4-dibutyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide is CCCCc1ccc(C(=O)N(CCCC)CC(=O)N(CCc2ccc(OC)c(OC)c2)Cc2ccc(C)s2)cc1.

What is the InChIKey of N,4-dibutyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide?

The InChIKey is ILFFTOJIDCWIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N2O4S/c1-6-8-10-26-12-15-28(16-13-26)33(37)35(20-9-7-2)24-32(36)34(23-29-17-11-25(3)40-29)21-19-27-14-18-30(38-4)31(22-27)39-5/h11-18,22H,6-10,19-21,23-24H2,1-5H3.

What are the key properties of N,4-dibutyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide?

N,4-dibutyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide has a molecular weight of 564.79 g/mol, XLogP of 6.93, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N,4-dibutyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 5112185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).