N-[(Z)-4-(4-chlorophenyl)-1-[1-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-4-ylidene]but-3-en-2-yl]-2-[(2-methylphenyl)methylamino]propanamide

C37H43ClN4O2 — CID 142942073

About N-[(Z)-4-(4-chlorophenyl)-1-[1-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-4-ylidene]but-3-en-2-yl]-2-[(2-methylphenyl)methylamino]propanamide

N-[(Z)-4-(4-chlorophenyl)-1-[1-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-4-ylidene]but-3-en-2-yl]-2-[(2-methylphenyl)methylamino]propanamide (PubChem CID 142942073) has the molecular formula C37H43ClN4O2 and a molecular weight of 611.23 g/mol. Its IUPAC name is N-[(Z)-4-(4-chlorophenyl)-1-[1-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-4-ylidene]but-3-en-2-yl]-2-[(2-methylphenyl)methylamino]propanamide.

Molecular Properties

• Compound Name: N-[(Z)-4-(4-chlorophenyl)-1-[1-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-4-ylidene]but-3-en-2-yl]-2-[(2-methylphenyl)methylamino]propanamide
• PubChem CID: 142942073
• Molecular Formula: C37H43ClN4O2
• Molecular Weight: 611.23 g/mol
• Exact Mass: 610.31
• IUPAC Name: N-[(Z)-4-(4-chlorophenyl)-1-[1-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-4-ylidene]but-3-en-2-yl]-2-[(2-methylphenyl)methylamino]propanamide
• SMILES: Cc1ccccc1CNC(C)C(=O)NC(C=C1CCN(c2ccccc2CN2CCCC2=O)CC1)/C=C\c1ccc(Cl)cc1
• InChI: InChI=1S/C37H43ClN4O2/c1-27-8-3-4-9-31(27)25-39-28(2)37(44)40-34(18-15-29-13-16-33(38)17-14-29)24-30-19-22-41(23-20-30)35-11-6-5-10-32(35)26-42-21-7-12-36(42)43/h3-6,8-11,13-18,24,28,34,39H,7,12,19-23,25-26H2,1-2H3,(H,40,44)/b18-15-
• InChIKey: XZZDZKCEOCPMCH-SDXDJHTJSA-N
• XLogP: 6.67
• TPSA: 64.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.23
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-4-(4-chlorophenyl)-1-[1-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-4-ylidene]but-3-en-2-yl]-2-[(2-methylphenyl)methylamino]propanamide?

The IUPAC name of N-[(Z)-4-(4-chlorophenyl)-1-[1-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-4-ylidene]but-3-en-2-yl]-2-[(2-methylphenyl)methylamino]propanamide (CID 142942073) is N-[(Z)-4-(4-chlorophenyl)-1-[1-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-4-ylidene]but-3-en-2-yl]-2-[(2-methylphenyl)methylamino]propanamide.

What is the SMILES notation for N-[(Z)-4-(4-chlorophenyl)-1-[1-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-4-ylidene]but-3-en-2-yl]-2-[(2-methylphenyl)methylamino]propanamide?

The canonical SMILES for N-[(Z)-4-(4-chlorophenyl)-1-[1-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-4-ylidene]but-3-en-2-yl]-2-[(2-methylphenyl)methylamino]propanamide is Cc1ccccc1CNC(C)C(=O)NC(C=C1CCN(c2ccccc2CN2CCCC2=O)CC1)/C=C\c1ccc(Cl)cc1.

What is the InChIKey of N-[(Z)-4-(4-chlorophenyl)-1-[1-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-4-ylidene]but-3-en-2-yl]-2-[(2-methylphenyl)methylamino]propanamide?

The InChIKey is XZZDZKCEOCPMCH-SDXDJHTJSA-N. The full InChI is InChI=1S/C37H43ClN4O2/c1-27-8-3-4-9-31(27)25-39-28(2)37(44)40-34(18-15-29-13-16-33(38)17-14-29)24-30-19-22-41(23-20-30)35-11-6-5-10-32(35)26-42-21-7-12-36(42)43/h3-6,8-11,13-18,24,28,34,39H,7,12,19-23,25-26H2,1-2H3,(H,40,44)/b18-15-.

What are the key properties of N-[(Z)-4-(4-chlorophenyl)-1-[1-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-4-ylidene]but-3-en-2-yl]-2-[(2-methylphenyl)methylamino]propanamide?

N-[(Z)-4-(4-chlorophenyl)-1-[1-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-4-ylidene]but-3-en-2-yl]-2-[(2-methylphenyl)methylamino]propanamide has a molecular weight of 611.23 g/mol, XLogP of 6.67, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-4-(4-chlorophenyl)-1-[1-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-4-ylidene]but-3-en-2-yl]-2-[(2-methylphenyl)methylamino]propanamide is sourced from PubChem (CID 142942073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).