2-[cyclohexylcarbamoyl(3-ethoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide

C30H45N3O5S — CID 3393663

About 2-[cyclohexylcarbamoyl(3-ethoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide

2-[cyclohexylcarbamoyl(3-ethoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide (PubChem CID 3393663) has the molecular formula C30H45N3O5S and a molecular weight of 559.77 g/mol. Its IUPAC name is 2-[cyclohexylcarbamoyl(3-ethoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[cyclohexylcarbamoyl(3-ethoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
• PubChem CID: 3393663
• Molecular Formula: C30H45N3O5S
• Molecular Weight: 559.77 g/mol
• Exact Mass: 559.31
• IUPAC Name: 2-[cyclohexylcarbamoyl(3-ethoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
• SMILES: CCOCCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccc(C)s1)C(=O)NC1CCCCC1
• InChI: InChI=1S/C30H45N3O5S/c1-5-38-19-9-17-33(30(35)31-25-10-7-6-8-11-25)22-29(34)32(21-26-14-12-23(2)39-26)18-16-24-13-15-27(36-3)28(20-24)37-4/h12-15,20,25H,5-11,16-19,21-22H2,1-4H3,(H,31,35)
• InChIKey: MYKOKIKKORXMNU-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.77
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[cyclohexylcarbamoyl(3-ethoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide (CID 3393663) is 2-[cyclohexylcarbamoyl(3-ethoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide.

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

The canonical SMILES for 2-[cyclohexylcarbamoyl(3-ethoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide is CCOCCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccc(C)s1)C(=O)NC1CCCCC1.

What is the InChIKey of 2-[cyclohexylcarbamoyl(3-ethoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide?

The InChIKey is MYKOKIKKORXMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45N3O5S/c1-5-38-19-9-17-33(30(35)31-25-10-7-6-8-11-25)22-29(34)32(21-26-14-12-23(2)39-26)18-16-24-13-15-27(36-3)28(20-24)37-4/h12-15,20,25H,5-11,16-19,21-22H2,1-4H3,(H,31,35).

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

2-[cyclohexylcarbamoyl(3-ethoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 559.77 g/mol, XLogP of 5.42, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[cyclohexylcarbamoyl(3-ethoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 3393663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).