N-[[3-[(E)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]-diphenylmethyl]prop-2-enamide

C36H35N3O3 — CID 135302448

About N-[[3-[(E)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]-diphenylmethyl]prop-2-enamide

N-[[3-[(E)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]-diphenylmethyl]prop-2-enamide (PubChem CID 135302448) has the molecular formula C36H35N3O3 and a molecular weight of 557.69 g/mol. Its IUPAC name is N-[[3-[(E)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]-diphenylmethyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[[3-[(E)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]-diphenylmethyl]prop-2-enamide
• PubChem CID: 135302448
• Molecular Formula: C36H35N3O3
• Molecular Weight: 557.69 g/mol
• Exact Mass: 557.27
• IUPAC Name: N-[[3-[(E)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]-diphenylmethyl]prop-2-enamide
• SMILES: C=CC(=O)NC(c1ccccc1)(c1ccccc1)c1cccc(/C=C/C(=O)N2CCN(c3ccc(OC)cc3)CC2)c1
• InChI: InChI=1S/C36H35N3O3/c1-3-34(40)37-36(29-12-6-4-7-13-29,30-14-8-5-9-15-30)31-16-10-11-28(27-31)17-22-35(41)39-25-23-38(24-26-39)32-18-20-33(42-2)21-19-32/h3-22,27H,1,23-26H2,2H3,(H,37,40)/b22-17+
• InChIKey: FLLOJVZZPWDSFE-OQKWZONESA-N
• XLogP: 5.65
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.69
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(E)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]-diphenylmethyl]prop-2-enamide?

The IUPAC name of N-[[3-[(E)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]-diphenylmethyl]prop-2-enamide (CID 135302448) is N-[[3-[(E)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]-diphenylmethyl]prop-2-enamide.

What is the SMILES notation for N-[[3-[(E)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]-diphenylmethyl]prop-2-enamide?

The canonical SMILES for N-[[3-[(E)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]-diphenylmethyl]prop-2-enamide is C=CC(=O)NC(c1ccccc1)(c1ccccc1)c1cccc(/C=C/C(=O)N2CCN(c3ccc(OC)cc3)CC2)c1.

What is the InChIKey of N-[[3-[(E)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]-diphenylmethyl]prop-2-enamide?

The InChIKey is FLLOJVZZPWDSFE-OQKWZONESA-N. The full InChI is InChI=1S/C36H35N3O3/c1-3-34(40)37-36(29-12-6-4-7-13-29,30-14-8-5-9-15-30)31-16-10-11-28(27-31)17-22-35(41)39-25-23-38(24-26-39)32-18-20-33(42-2)21-19-32/h3-22,27H,1,23-26H2,2H3,(H,37,40)/b22-17+.

What are the key properties of N-[[3-[(E)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]-diphenylmethyl]prop-2-enamide?

N-[[3-[(E)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]-diphenylmethyl]prop-2-enamide has a molecular weight of 557.69 g/mol, XLogP of 5.65, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[(E)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]-diphenylmethyl]prop-2-enamide is sourced from PubChem (CID 135302448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).