2-(3-aminopropoxy)-N-[[4-[[2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]methyl]benzamide

C35H45N5O5 — CID 57267728

About 2-(3-aminopropoxy)-N-[[4-[[2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]methyl]benzamide

2-(3-aminopropoxy)-N-[[4-[[2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]methyl]benzamide (PubChem CID 57267728) has the molecular formula C35H45N5O5 and a molecular weight of 615.78 g/mol. Its IUPAC name is 2-(3-aminopropoxy)-N-[[4-[[2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]methyl]benzamide.

Molecular Properties

• Compound Name: 2-(3-aminopropoxy)-N-[[4-[[2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]methyl]benzamide
• PubChem CID: 57267728
• Molecular Formula: C35H45N5O5
• Molecular Weight: 615.78 g/mol
• Exact Mass: 615.34
• IUPAC Name: 2-(3-aminopropoxy)-N-[[4-[[2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]methyl]benzamide
• SMILES: CN1CCN(C(=O)CCCCCOc2ccccc2NC(=O)c2ccc(CNC(=O)c3ccccc3OCCCN)cc2)CC1
• InChI: InChI=1S/C35H45N5O5/c1-39-20-22-40(23-21-39)33(41)14-3-2-8-24-45-32-13-7-5-11-30(32)38-34(42)28-17-15-27(16-18-28)26-37-35(43)29-10-4-6-12-31(29)44-25-9-19-36/h4-7,10-13,15-18H,2-3,8-9,14,19-26,36H2,1H3,(H,37,43)(H,38,42)
• InChIKey: IEDQGHWAVHHTRN-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 126.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.78
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopropoxy)-N-[[4-[[2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]methyl]benzamide?

The IUPAC name of 2-(3-aminopropoxy)-N-[[4-[[2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]methyl]benzamide (CID 57267728) is 2-(3-aminopropoxy)-N-[[4-[[2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]methyl]benzamide.

What is the SMILES notation for 2-(3-aminopropoxy)-N-[[4-[[2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]methyl]benzamide?

The canonical SMILES for 2-(3-aminopropoxy)-N-[[4-[[2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]methyl]benzamide is CN1CCN(C(=O)CCCCCOc2ccccc2NC(=O)c2ccc(CNC(=O)c3ccccc3OCCCN)cc2)CC1.

What is the InChIKey of 2-(3-aminopropoxy)-N-[[4-[[2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]methyl]benzamide?

The InChIKey is IEDQGHWAVHHTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N5O5/c1-39-20-22-40(23-21-39)33(41)14-3-2-8-24-45-32-13-7-5-11-30(32)38-34(42)28-17-15-27(16-18-28)26-37-35(43)29-10-4-6-12-31(29)44-25-9-19-36/h4-7,10-13,15-18H,2-3,8-9,14,19-26,36H2,1H3,(H,37,43)(H,38,42).

What are the key properties of 2-(3-aminopropoxy)-N-[[4-[[2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]methyl]benzamide?

2-(3-aminopropoxy)-N-[[4-[[2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]methyl]benzamide has a molecular weight of 615.78 g/mol, XLogP of 4.31, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-aminopropoxy)-N-[[4-[[2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]methyl]benzamide is sourced from PubChem (CID 57267728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).