N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2,6-dimethylphenyl)carbamoyl-prop-2-enylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide

C30H37N3O4S — CID 3455649

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2,6-dimethylphenyl)carbamoyl-prop-2-enylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2,6-dimethylphenyl)carbamoyl-prop-2-enylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide (PubChem CID 3455649) has the molecular formula C30H37N3O4S and a molecular weight of 535.71 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2,6-dimethylphenyl)carbamoyl-prop-2-enylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2,6-dimethylphenyl)carbamoyl-prop-2-enylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
• PubChem CID: 3455649
• Molecular Formula: C30H37N3O4S
• Molecular Weight: 535.71 g/mol
• Exact Mass: 535.25
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2,6-dimethylphenyl)carbamoyl-prop-2-enylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
• SMILES: C=CCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccc(C)s1)C(=O)Nc1c(C)cccc1C
• InChI: InChI=1S/C30H37N3O4S/c1-7-16-33(30(35)31-29-21(2)9-8-10-22(29)3)20-28(34)32(19-25-13-11-23(4)38-25)17-15-24-12-14-26(36-5)27(18-24)37-6/h7-14,18H,1,15-17,19-20H2,2-6H3,(H,31,35)
• InChIKey: ILJKSWHRVNOHIK-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.71
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2,6-dimethylphenyl)carbamoyl-prop-2-enylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?

The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2,6-dimethylphenyl)carbamoyl-prop-2-enylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide (CID 3455649) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2,6-dimethylphenyl)carbamoyl-prop-2-enylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide.

What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2,6-dimethylphenyl)carbamoyl-prop-2-enylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?

The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2,6-dimethylphenyl)carbamoyl-prop-2-enylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide is C=CCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccc(C)s1)C(=O)Nc1c(C)cccc1C.

What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2,6-dimethylphenyl)carbamoyl-prop-2-enylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?

The InChIKey is ILJKSWHRVNOHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O4S/c1-7-16-33(30(35)31-29-21(2)9-8-10-22(29)3)20-28(34)32(19-25-13-11-23(4)38-25)17-15-24-12-14-26(36-5)27(18-24)37-6/h7-14,18H,1,15-17,19-20H2,2-6H3,(H,31,35).

What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2,6-dimethylphenyl)carbamoyl-prop-2-enylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2,6-dimethylphenyl)carbamoyl-prop-2-enylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 535.71 g/mol, XLogP of 5.98, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2,6-dimethylphenyl)carbamoyl-prop-2-enylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 3455649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).