N-cyclohexyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(3-ethoxypropyl)amino]-2-(furan-2-yl)acetamide

C28H38N6O6 — CID 3174886

About N-cyclohexyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(3-ethoxypropyl)amino]-2-(furan-2-yl)acetamide

N-cyclohexyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(3-ethoxypropyl)amino]-2-(furan-2-yl)acetamide (PubChem CID 3174886) has the molecular formula C28H38N6O6 and a molecular weight of 554.65 g/mol. Its IUPAC name is N-cyclohexyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(3-ethoxypropyl)amino]-2-(furan-2-yl)acetamide.

Molecular Properties

• Compound Name: N-cyclohexyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(3-ethoxypropyl)amino]-2-(furan-2-yl)acetamide
• PubChem CID: 3174886
• Molecular Formula: C28H38N6O6
• Molecular Weight: 554.65 g/mol
• Exact Mass: 554.29
• IUPAC Name: N-cyclohexyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(3-ethoxypropyl)amino]-2-(furan-2-yl)acetamide
• SMILES: CCOCCCN(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)C(C(=O)NC1CCCCC1)c1ccco1
• InChI: InChI=1S/C28H38N6O6/c1-4-39-16-9-15-33(26(23-12-8-17-40-23)28(36)29-21-10-6-5-7-11-21)25(35)19-34-31-27(30-32-34)20-13-14-22(37-2)24(18-20)38-3/h8,12-14,17-18,21,26H,4-7,9-11,15-16,19H2,1-3H3,(H,29,36)
• InChIKey: AZMYJRUHWOTKEL-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 133.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.65
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(3-ethoxypropyl)amino]-2-(furan-2-yl)acetamide?

The IUPAC name of N-cyclohexyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(3-ethoxypropyl)amino]-2-(furan-2-yl)acetamide (CID 3174886) is N-cyclohexyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(3-ethoxypropyl)amino]-2-(furan-2-yl)acetamide.

What is the SMILES notation for N-cyclohexyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(3-ethoxypropyl)amino]-2-(furan-2-yl)acetamide?

The canonical SMILES for N-cyclohexyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(3-ethoxypropyl)amino]-2-(furan-2-yl)acetamide is CCOCCCN(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)C(C(=O)NC1CCCCC1)c1ccco1.

What is the InChIKey of N-cyclohexyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(3-ethoxypropyl)amino]-2-(furan-2-yl)acetamide?

The InChIKey is AZMYJRUHWOTKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N6O6/c1-4-39-16-9-15-33(26(23-12-8-17-40-23)28(36)29-21-10-6-5-7-11-21)25(35)19-34-31-27(30-32-34)20-13-14-22(37-2)24(18-20)38-3/h8,12-14,17-18,21,26H,4-7,9-11,15-16,19H2,1-3H3,(H,29,36).

What are the key properties of N-cyclohexyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(3-ethoxypropyl)amino]-2-(furan-2-yl)acetamide?

N-cyclohexyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(3-ethoxypropyl)amino]-2-(furan-2-yl)acetamide has a molecular weight of 554.65 g/mol, XLogP of 3.40, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(3-ethoxypropyl)amino]-2-(furan-2-yl)acetamide is sourced from PubChem (CID 3174886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).