N-butan-2-yl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]dodecanamide

C33H52N2O5 — CID 42664580

About N-butan-2-yl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]dodecanamide

N-butan-2-yl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]dodecanamide (PubChem CID 42664580) has the molecular formula C33H52N2O5 and a molecular weight of 556.79 g/mol. Its IUPAC name is N-butan-2-yl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]dodecanamide.

Molecular Properties

• Compound Name: N-butan-2-yl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]dodecanamide
• PubChem CID: 42664580
• Molecular Formula: C33H52N2O5
• Molecular Weight: 556.79 g/mol
• Exact Mass: 556.39
• IUPAC Name: N-butan-2-yl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]dodecanamide
• SMILES: CCCCCCCCCCCC(=O)N(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccco1)C(C)CC
• InChI: InChI=1S/C33H52N2O5/c1-6-8-9-10-11-12-13-14-15-18-32(36)35(27(3)7-2)26-33(37)34(25-29-17-16-23-40-29)22-21-28-19-20-30(38-4)31(24-28)39-5/h16-17,19-20,23-24,27H,6-15,18,21-22,25-26H2,1-5H3
• InChIKey: CPBYVQSZQGHSBE-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 72.22 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 21
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.79
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]dodecanamide?

The IUPAC name of N-butan-2-yl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]dodecanamide (CID 42664580) is N-butan-2-yl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]dodecanamide.

What is the SMILES notation for N-butan-2-yl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]dodecanamide?

The canonical SMILES for N-butan-2-yl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]dodecanamide is CCCCCCCCCCCC(=O)N(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccco1)C(C)CC.

What is the InChIKey of N-butan-2-yl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]dodecanamide?

The InChIKey is CPBYVQSZQGHSBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52N2O5/c1-6-8-9-10-11-12-13-14-15-18-32(36)35(27(3)7-2)26-33(37)34(25-29-17-16-23-40-29)22-21-28-19-20-30(38-4)31(24-28)39-5/h16-17,19-20,23-24,27H,6-15,18,21-22,25-26H2,1-5H3.

What are the key properties of N-butan-2-yl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]dodecanamide?

N-butan-2-yl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]dodecanamide has a molecular weight of 556.79 g/mol, XLogP of 7.42, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]dodecanamide is sourced from PubChem (CID 42664580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).