3-[4-[(Z)-C-aminocarbonohydrazonoyl]phenyl]-N-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide

C30H34ClN5O2 — CID 143524766

About 3-[4-[(Z)-C-aminocarbonohydrazonoyl]phenyl]-N-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide

3-[4-[(Z)-C-aminocarbonohydrazonoyl]phenyl]-N-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 143524766) has the molecular formula C30H34ClN5O2 and a molecular weight of 532.09 g/mol. Its IUPAC name is 3-[4-[(Z)-C-aminocarbonohydrazonoyl]phenyl]-N-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

• Compound Name: 3-[4-[(Z)-C-aminocarbonohydrazonoyl]phenyl]-N-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
• PubChem CID: 143524766
• Molecular Formula: C30H34ClN5O2
• Molecular Weight: 532.09 g/mol
• Exact Mass: 531.24
• IUPAC Name: 3-[4-[(Z)-C-aminocarbonohydrazonoyl]phenyl]-N-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
• SMILES: CC(C)C(NC(=O)c1cccc(-c2ccc(/C(N)=N/N)cc2)c1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C30H34ClN5O2/c1-19(2)27(30(38)36-16-14-22(15-17-36)20-10-12-26(31)13-11-20)34-29(37)25-5-3-4-24(18-25)21-6-8-23(9-7-21)28(32)35-33/h3-13,18-19,22,27H,14-17,33H2,1-2H3,(H2,32,35)(H,34,37)
• InChIKey: SSTCNYNHOMMTTF-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 113.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.09
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(Z)-C-aminocarbonohydrazonoyl]phenyl]-N-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide?

The IUPAC name of 3-[4-[(Z)-C-aminocarbonohydrazonoyl]phenyl]-N-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide (CID 143524766) is 3-[4-[(Z)-C-aminocarbonohydrazonoyl]phenyl]-N-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide.

What is the SMILES notation for 3-[4-[(Z)-C-aminocarbonohydrazonoyl]phenyl]-N-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide?

The canonical SMILES for 3-[4-[(Z)-C-aminocarbonohydrazonoyl]phenyl]-N-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide is CC(C)C(NC(=O)c1cccc(-c2ccc(/C(N)=N/N)cc2)c1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1.

What is the InChIKey of 3-[4-[(Z)-C-aminocarbonohydrazonoyl]phenyl]-N-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide?

The InChIKey is SSTCNYNHOMMTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN5O2/c1-19(2)27(30(38)36-16-14-22(15-17-36)20-10-12-26(31)13-11-20)34-29(37)25-5-3-4-24(18-25)21-6-8-23(9-7-21)28(32)35-33/h3-13,18-19,22,27H,14-17,33H2,1-2H3,(H2,32,35)(H,34,37).

What are the key properties of 3-[4-[(Z)-C-aminocarbonohydrazonoyl]phenyl]-N-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide?

3-[4-[(Z)-C-aminocarbonohydrazonoyl]phenyl]-N-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 532.09 g/mol, XLogP of 4.75, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(Z)-C-aminocarbonohydrazonoyl]phenyl]-N-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 143524766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).