N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-butan-2-yloctanamide

C27H40N2O2S — CID 24717959

About N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-butan-2-yloctanamide

N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-butan-2-yloctanamide (PubChem CID 24717959) has the molecular formula C27H40N2O2S and a molecular weight of 456.70 g/mol. Its IUPAC name is N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-butan-2-yloctanamide.

Molecular Properties

• Compound Name: N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-butan-2-yloctanamide
• PubChem CID: 24717959
• Molecular Formula: C27H40N2O2S
• Molecular Weight: 456.70 g/mol
• Exact Mass: 456.28
• IUPAC Name: N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-butan-2-yloctanamide
• SMILES: CCCCCCCC(=O)N(CC(=O)N(Cc1ccccc1)Cc1sccc1C)C(C)CC
• InChI: InChI=1S/C27H40N2O2S/c1-5-7-8-9-13-16-26(30)29(23(4)6-2)21-27(31)28(19-24-14-11-10-12-15-24)20-25-22(3)17-18-32-25/h10-12,14-15,17-18,23H,5-9,13,16,19-21H2,1-4H3
• InChIKey: DZUFJXHSMZCCIP-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 40.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.70
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-butan-2-yloctanamide?

The IUPAC name of N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-butan-2-yloctanamide (CID 24717959) is N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-butan-2-yloctanamide.

What is the SMILES notation for N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-butan-2-yloctanamide?

The canonical SMILES for N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-butan-2-yloctanamide is CCCCCCCC(=O)N(CC(=O)N(Cc1ccccc1)Cc1sccc1C)C(C)CC.

What is the InChIKey of N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-butan-2-yloctanamide?

The InChIKey is DZUFJXHSMZCCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2O2S/c1-5-7-8-9-13-16-26(30)29(23(4)6-2)21-27(31)28(19-24-14-11-10-12-15-24)20-25-22(3)17-18-32-25/h10-12,14-15,17-18,23H,5-9,13,16,19-21H2,1-4H3.

What are the key properties of N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-butan-2-yloctanamide?

N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-butan-2-yloctanamide has a molecular weight of 456.70 g/mol, XLogP of 6.57, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-butan-2-yloctanamide is sourced from PubChem (CID 24717959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).