N-[4-[4-[2-(benzylamino)-1-phenylprop-2-enyl]piperidin-1-yl]phenyl]-2-(2-methylphenyl)benzamide

C41H41N3O — CID 89016935

About N-[4-[4-[2-(benzylamino)-1-phenylprop-2-enyl]piperidin-1-yl]phenyl]-2-(2-methylphenyl)benzamide

N-[4-[4-[2-(benzylamino)-1-phenylprop-2-enyl]piperidin-1-yl]phenyl]-2-(2-methylphenyl)benzamide (PubChem CID 89016935) has the molecular formula C41H41N3O and a molecular weight of 591.80 g/mol. Its IUPAC name is N-[4-[4-[2-(benzylamino)-1-phenylprop-2-enyl]piperidin-1-yl]phenyl]-2-(2-methylphenyl)benzamide.

Molecular Properties

• Compound Name: N-[4-[4-[2-(benzylamino)-1-phenylprop-2-enyl]piperidin-1-yl]phenyl]-2-(2-methylphenyl)benzamide
• PubChem CID: 89016935
• Molecular Formula: C41H41N3O
• Molecular Weight: 591.80 g/mol
• Exact Mass: 591.32
• IUPAC Name: N-[4-[4-[2-(benzylamino)-1-phenylprop-2-enyl]piperidin-1-yl]phenyl]-2-(2-methylphenyl)benzamide
• SMILES: C=C(NCc1ccccc1)C(c1ccccc1)C1CCN(c2ccc(NC(=O)c3ccccc3-c3ccccc3C)cc2)CC1
• InChI: InChI=1S/C41H41N3O/c1-30-13-9-10-18-37(30)38-19-11-12-20-39(38)41(45)43-35-21-23-36(24-22-35)44-27-25-34(26-28-44)40(33-16-7-4-8-17-33)31(2)42-29-32-14-5-3-6-15-32/h3-24,34,40,42H,2,25-29H2,1H3,(H,43,45)
• InChIKey: IMGOQXUUTBZENX-UHFFFAOYSA-N
• XLogP: 9.22
• TPSA: 44.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.80
LogP ≤ 5	9.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-[4-[4-[2-(benzylamino)-1-phenylprop-2-enyl]piperidin-1-yl]phenyl]-2-(2-methylphenyl)benzamide?

The IUPAC name of N-[4-[4-[2-(benzylamino)-1-phenylprop-2-enyl]piperidin-1-yl]phenyl]-2-(2-methylphenyl)benzamide (CID 89016935) is N-[4-[4-[2-(benzylamino)-1-phenylprop-2-enyl]piperidin-1-yl]phenyl]-2-(2-methylphenyl)benzamide.

What is the SMILES notation for N-[4-[4-[2-(benzylamino)-1-phenylprop-2-enyl]piperidin-1-yl]phenyl]-2-(2-methylphenyl)benzamide?

The canonical SMILES for N-[4-[4-[2-(benzylamino)-1-phenylprop-2-enyl]piperidin-1-yl]phenyl]-2-(2-methylphenyl)benzamide is C=C(NCc1ccccc1)C(c1ccccc1)C1CCN(c2ccc(NC(=O)c3ccccc3-c3ccccc3C)cc2)CC1.

What is the InChIKey of N-[4-[4-[2-(benzylamino)-1-phenylprop-2-enyl]piperidin-1-yl]phenyl]-2-(2-methylphenyl)benzamide?

The InChIKey is IMGOQXUUTBZENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41N3O/c1-30-13-9-10-18-37(30)38-19-11-12-20-39(38)41(45)43-35-21-23-36(24-22-35)44-27-25-34(26-28-44)40(33-16-7-4-8-17-33)31(2)42-29-32-14-5-3-6-15-32/h3-24,34,40,42H,2,25-29H2,1H3,(H,43,45).

What are the key properties of N-[4-[4-[2-(benzylamino)-1-phenylprop-2-enyl]piperidin-1-yl]phenyl]-2-(2-methylphenyl)benzamide?

N-[4-[4-[2-(benzylamino)-1-phenylprop-2-enyl]piperidin-1-yl]phenyl]-2-(2-methylphenyl)benzamide has a molecular weight of 591.80 g/mol, XLogP of 9.22, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[2-(benzylamino)-1-phenylprop-2-enyl]piperidin-1-yl]phenyl]-2-(2-methylphenyl)benzamide is sourced from PubChem (CID 89016935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).