1-dodeca-1,4,6,8,11-pentaen-4-yl-3-(4-morpholin-4-ylbutoxy)naphthalene-2-carboxamide

C31H38N2O3 — CID 146371385

About 1-dodeca-1,4,6,8,11-pentaen-4-yl-3-(4-morpholin-4-ylbutoxy)naphthalene-2-carboxamide

1-dodeca-1,4,6,8,11-pentaen-4-yl-3-(4-morpholin-4-ylbutoxy)naphthalene-2-carboxamide (PubChem CID 146371385) has the molecular formula C31H38N2O3 and a molecular weight of 486.66 g/mol. Its IUPAC name is 1-dodeca-1,4,6,8,11-pentaen-4-yl-3-(4-morpholin-4-ylbutoxy)naphthalene-2-carboxamide.

Molecular Properties

• Compound Name: 1-dodeca-1,4,6,8,11-pentaen-4-yl-3-(4-morpholin-4-ylbutoxy)naphthalene-2-carboxamide
• PubChem CID: 146371385
• Molecular Formula: C31H38N2O3
• Molecular Weight: 486.66 g/mol
• Exact Mass: 486.29
• IUPAC Name: 1-dodeca-1,4,6,8,11-pentaen-4-yl-3-(4-morpholin-4-ylbutoxy)naphthalene-2-carboxamide
• SMILES: C=CCC=CC=CC=C(CC=C)c1c(C(N)=O)c(OCCCCN2CCOCC2)cc2ccccc12
• InChI: InChI=1S/C31H38N2O3/c1-3-5-6-7-8-9-15-25(14-4-2)29-27-17-11-10-16-26(27)24-28(30(29)31(32)34)36-21-13-12-18-33-19-22-35-23-20-33/h3-4,6-11,15-17,24H,1-2,5,12-14,18-23H2,(H2,32,34)
• InChIKey: SOAOKZFIXKEUCG-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 64.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.66
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-dodeca-1,4,6,8,11-pentaen-4-yl-3-(4-morpholin-4-ylbutoxy)naphthalene-2-carboxamide?

The IUPAC name of 1-dodeca-1,4,6,8,11-pentaen-4-yl-3-(4-morpholin-4-ylbutoxy)naphthalene-2-carboxamide (CID 146371385) is 1-dodeca-1,4,6,8,11-pentaen-4-yl-3-(4-morpholin-4-ylbutoxy)naphthalene-2-carboxamide.

What is the SMILES notation for 1-dodeca-1,4,6,8,11-pentaen-4-yl-3-(4-morpholin-4-ylbutoxy)naphthalene-2-carboxamide?

The canonical SMILES for 1-dodeca-1,4,6,8,11-pentaen-4-yl-3-(4-morpholin-4-ylbutoxy)naphthalene-2-carboxamide is C=CCC=CC=CC=C(CC=C)c1c(C(N)=O)c(OCCCCN2CCOCC2)cc2ccccc12.

What is the InChIKey of 1-dodeca-1,4,6,8,11-pentaen-4-yl-3-(4-morpholin-4-ylbutoxy)naphthalene-2-carboxamide?

The InChIKey is SOAOKZFIXKEUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O3/c1-3-5-6-7-8-9-15-25(14-4-2)29-27-17-11-10-16-26(27)24-28(30(29)31(32)34)36-21-13-12-18-33-19-22-35-23-20-33/h3-4,6-11,15-17,24H,1-2,5,12-14,18-23H2,(H2,32,34).

What are the key properties of 1-dodeca-1,4,6,8,11-pentaen-4-yl-3-(4-morpholin-4-ylbutoxy)naphthalene-2-carboxamide?

1-dodeca-1,4,6,8,11-pentaen-4-yl-3-(4-morpholin-4-ylbutoxy)naphthalene-2-carboxamide has a molecular weight of 486.66 g/mol, XLogP of 6.08, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-dodeca-1,4,6,8,11-pentaen-4-yl-3-(4-morpholin-4-ylbutoxy)naphthalene-2-carboxamide is sourced from PubChem (CID 146371385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).