2-(4-aminobutyl)-N-[4-[methyl-[2-[5-(4-methylpiperazin-1-yl)-6-oxohex-5-enoxy]phenyl]carbamoyl]phenyl]benzamide

C36H45N5O4 — CID 57086198

About 2-(4-aminobutyl)-N-[4-[methyl-[2-[5-(4-methylpiperazin-1-yl)-6-oxohex-5-enoxy]phenyl]carbamoyl]phenyl]benzamide

2-(4-aminobutyl)-N-[4-[methyl-[2-[5-(4-methylpiperazin-1-yl)-6-oxohex-5-enoxy]phenyl]carbamoyl]phenyl]benzamide (PubChem CID 57086198) has the molecular formula C36H45N5O4 and a molecular weight of 611.79 g/mol. Its IUPAC name is 2-(4-aminobutyl)-N-[4-[methyl-[2-[5-(4-methylpiperazin-1-yl)-6-oxohex-5-enoxy]phenyl]carbamoyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 2-(4-aminobutyl)-N-[4-[methyl-[2-[5-(4-methylpiperazin-1-yl)-6-oxohex-5-enoxy]phenyl]carbamoyl]phenyl]benzamide
• PubChem CID: 57086198
• Molecular Formula: C36H45N5O4
• Molecular Weight: 611.79 g/mol
• Exact Mass: 611.35
• IUPAC Name: 2-(4-aminobutyl)-N-[4-[methyl-[2-[5-(4-methylpiperazin-1-yl)-6-oxohex-5-enoxy]phenyl]carbamoyl]phenyl]benzamide
• SMILES: CN1CCN(C(=C=O)CCCCOc2ccccc2N(C)C(=O)c2ccc(NC(=O)c3ccccc3CCCCN)cc2)CC1
• InChI: InChI=1S/C36H45N5O4/c1-39-22-24-41(25-23-39)31(27-42)13-8-10-26-45-34-16-6-5-15-33(34)40(2)36(44)29-17-19-30(20-18-29)38-35(43)32-14-4-3-11-28(32)12-7-9-21-37/h3-6,11,14-20H,7-10,12-13,21-26,37H2,1-2H3,(H,38,43)
• InChIKey: CDYSIBRXMXKUSN-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 108.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.79
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminobutyl)-N-[4-[methyl-[2-[5-(4-methylpiperazin-1-yl)-6-oxohex-5-enoxy]phenyl]carbamoyl]phenyl]benzamide?

The IUPAC name of 2-(4-aminobutyl)-N-[4-[methyl-[2-[5-(4-methylpiperazin-1-yl)-6-oxohex-5-enoxy]phenyl]carbamoyl]phenyl]benzamide (CID 57086198) is 2-(4-aminobutyl)-N-[4-[methyl-[2-[5-(4-methylpiperazin-1-yl)-6-oxohex-5-enoxy]phenyl]carbamoyl]phenyl]benzamide.

What is the SMILES notation for 2-(4-aminobutyl)-N-[4-[methyl-[2-[5-(4-methylpiperazin-1-yl)-6-oxohex-5-enoxy]phenyl]carbamoyl]phenyl]benzamide?

The canonical SMILES for 2-(4-aminobutyl)-N-[4-[methyl-[2-[5-(4-methylpiperazin-1-yl)-6-oxohex-5-enoxy]phenyl]carbamoyl]phenyl]benzamide is CN1CCN(C(=C=O)CCCCOc2ccccc2N(C)C(=O)c2ccc(NC(=O)c3ccccc3CCCCN)cc2)CC1.

What is the InChIKey of 2-(4-aminobutyl)-N-[4-[methyl-[2-[5-(4-methylpiperazin-1-yl)-6-oxohex-5-enoxy]phenyl]carbamoyl]phenyl]benzamide?

The InChIKey is CDYSIBRXMXKUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N5O4/c1-39-22-24-41(25-23-39)31(27-42)13-8-10-26-45-34-16-6-5-15-33(34)40(2)36(44)29-17-19-30(20-18-29)38-35(43)32-14-4-3-11-28(32)12-7-9-21-37/h3-6,11,14-20H,7-10,12-13,21-26,37H2,1-2H3,(H,38,43).

What are the key properties of 2-(4-aminobutyl)-N-[4-[methyl-[2-[5-(4-methylpiperazin-1-yl)-6-oxohex-5-enoxy]phenyl]carbamoyl]phenyl]benzamide?

2-(4-aminobutyl)-N-[4-[methyl-[2-[5-(4-methylpiperazin-1-yl)-6-oxohex-5-enoxy]phenyl]carbamoyl]phenyl]benzamide has a molecular weight of 611.79 g/mol, XLogP of 5.01, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-aminobutyl)-N-[4-[methyl-[2-[5-(4-methylpiperazin-1-yl)-6-oxohex-5-enoxy]phenyl]carbamoyl]phenyl]benzamide is sourced from PubChem (CID 57086198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).