N-[3-(butan-2-ylcarbamoyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]phenyl]naphthalene-1-carboxamide

C33H36N4O3 — CID 5111456

About N-[3-(butan-2-ylcarbamoyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]phenyl]naphthalene-1-carboxamide

N-[3-(butan-2-ylcarbamoyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]phenyl]naphthalene-1-carboxamide (PubChem CID 5111456) has the molecular formula C33H36N4O3 and a molecular weight of 536.68 g/mol. Its IUPAC name is N-[3-(butan-2-ylcarbamoyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]phenyl]naphthalene-1-carboxamide.

Molecular Properties

• Compound Name: N-[3-(butan-2-ylcarbamoyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]phenyl]naphthalene-1-carboxamide
• PubChem CID: 5111456
• Molecular Formula: C33H36N4O3
• Molecular Weight: 536.68 g/mol
• Exact Mass: 536.28
• IUPAC Name: N-[3-(butan-2-ylcarbamoyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]phenyl]naphthalene-1-carboxamide
• SMILES: CCC(C)NC(=O)c1cc(NC(=O)c2cccc3ccccc23)ccc1N1CCN(c2ccccc2OC)CC1
• InChI: InChI=1S/C33H36N4O3/c1-4-23(2)34-33(39)28-22-25(35-32(38)27-13-9-11-24-10-5-6-12-26(24)27)16-17-29(28)36-18-20-37(21-19-36)30-14-7-8-15-31(30)40-3/h5-17,22-23H,4,18-21H2,1-3H3,(H,34,39)(H,35,38)
• InChIKey: OIDFQLPPLGBBBK-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.68
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(butan-2-ylcarbamoyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]phenyl]naphthalene-1-carboxamide?

The IUPAC name of N-[3-(butan-2-ylcarbamoyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]phenyl]naphthalene-1-carboxamide (CID 5111456) is N-[3-(butan-2-ylcarbamoyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]phenyl]naphthalene-1-carboxamide.

What is the SMILES notation for N-[3-(butan-2-ylcarbamoyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]phenyl]naphthalene-1-carboxamide?

The canonical SMILES for N-[3-(butan-2-ylcarbamoyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]phenyl]naphthalene-1-carboxamide is CCC(C)NC(=O)c1cc(NC(=O)c2cccc3ccccc23)ccc1N1CCN(c2ccccc2OC)CC1.

What is the InChIKey of N-[3-(butan-2-ylcarbamoyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]phenyl]naphthalene-1-carboxamide?

The InChIKey is OIDFQLPPLGBBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O3/c1-4-23(2)34-33(39)28-22-25(35-32(38)27-13-9-11-24-10-5-6-12-26(24)27)16-17-29(28)36-18-20-37(21-19-36)30-14-7-8-15-31(30)40-3/h5-17,22-23H,4,18-21H2,1-3H3,(H,34,39)(H,35,38).

What are the key properties of N-[3-(butan-2-ylcarbamoyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]phenyl]naphthalene-1-carboxamide?

N-[3-(butan-2-ylcarbamoyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]phenyl]naphthalene-1-carboxamide has a molecular weight of 536.68 g/mol, XLogP of 5.96, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(butan-2-ylcarbamoyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]phenyl]naphthalene-1-carboxamide is sourced from PubChem (CID 5111456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).