N-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]naphthalene-2-carboxamide

C33H36N4O3 — CID 44532093

About N-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]naphthalene-2-carboxamide

N-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]naphthalene-2-carboxamide (PubChem CID 44532093) has the molecular formula C33H36N4O3 and a molecular weight of 536.68 g/mol. Its IUPAC name is N-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]naphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]naphthalene-2-carboxamide
• PubChem CID: 44532093
• Molecular Formula: C33H36N4O3
• Molecular Weight: 536.68 g/mol
• Exact Mass: 536.28
• IUPAC Name: N-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]naphthalene-2-carboxamide
• SMILES: COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(NC(=O)c3ccc4ccccc4c3)cc2)CC1
• InChI: InChI=1S/C33H36N4O3/c1-40-31-11-5-4-10-30(31)37-22-20-36(21-23-37)19-7-6-18-34-32(38)26-14-16-29(17-15-26)35-33(39)28-13-12-25-8-2-3-9-27(25)24-28/h2-5,8-17,24H,6-7,18-23H2,1H3,(H,34,38)(H,35,39)
• InChIKey: GSMKYPQKTFSLHP-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.68
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
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-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]naphthalene-2-carboxamide?

The IUPAC name of N-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]naphthalene-2-carboxamide (CID 44532093) is N-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]naphthalene-2-carboxamide.

What is the SMILES notation for N-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]naphthalene-2-carboxamide?

The canonical SMILES for N-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]naphthalene-2-carboxamide is COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(NC(=O)c3ccc4ccccc4c3)cc2)CC1.

What is the InChIKey of N-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]naphthalene-2-carboxamide?

The InChIKey is GSMKYPQKTFSLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O3/c1-40-31-11-5-4-10-30(31)37-22-20-36(21-23-37)19-7-6-18-34-32(38)26-14-16-29(17-15-26)35-33(39)28-13-12-25-8-2-3-9-27(25)24-28/h2-5,8-17,24H,6-7,18-23H2,1H3,(H,34,38)(H,35,39).

What are the key properties of N-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]naphthalene-2-carboxamide?

N-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]naphthalene-2-carboxamide has a molecular weight of 536.68 g/mol, XLogP of 5.43, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]naphthalene-2-carboxamide is sourced from PubChem (CID 44532093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).