1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[4-[[5-[(3,4-dichlorophenyl)methylideneamino]-2-pyridinyl]oxy]phenyl]methylamino]ethanone

C33H31Cl2N5O4 — CID 68528874

About 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[4-[[5-[(3,4-dichlorophenyl)methylideneamino]-2-pyridinyl]oxy]phenyl]methylamino]ethanone

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[4-[[5-[(3,4-dichlorophenyl)methylideneamino]-2-pyridinyl]oxy]phenyl]methylamino]ethanone (PubChem CID 68528874) has the molecular formula C33H31Cl2N5O4 and a molecular weight of 632.55 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[4-[[5-[(3,4-dichlorophenyl)methylideneamino]-2-pyridinyl]oxy]phenyl]methylamino]ethanone.

Molecular Properties

• Compound Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[4-[[5-[(3,4-dichlorophenyl)methylideneamino]-2-pyridinyl]oxy]phenyl]methylamino]ethanone
• PubChem CID: 68528874
• Molecular Formula: C33H31Cl2N5O4
• Molecular Weight: 632.55 g/mol
• Exact Mass: 631.18
• IUPAC Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[4-[[5-[(3,4-dichlorophenyl)methylideneamino]-2-pyridinyl]oxy]phenyl]methylamino]ethanone
• SMILES: O=C(CNCc1ccc(Oc2ccc(/N=C/c3ccc(Cl)c(Cl)c3)cn2)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
• InChI: InChI=1S/C33H31Cl2N5O4/c34-28-8-3-24(15-29(28)35)18-37-26-5-10-32(38-19-26)44-27-6-1-23(2-7-27)17-36-20-33(41)40-13-11-39(12-14-40)21-25-4-9-30-31(16-25)43-22-42-30/h1-10,15-16,18-19,36H,11-14,17,20-22H2/b37-18+
• InChIKey: DIOPJKCDVLXJDO-RQRWGXNHSA-N
• XLogP: 6.09
• TPSA: 88.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.55
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[4-[[5-[(3,4-dichlorophenyl)methylideneamino]-2-pyridinyl]oxy]phenyl]methylamino]ethanone?

The IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[4-[[5-[(3,4-dichlorophenyl)methylideneamino]-2-pyridinyl]oxy]phenyl]methylamino]ethanone (CID 68528874) is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[4-[[5-[(3,4-dichlorophenyl)methylideneamino]-2-pyridinyl]oxy]phenyl]methylamino]ethanone.

What is the SMILES notation for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[4-[[5-[(3,4-dichlorophenyl)methylideneamino]-2-pyridinyl]oxy]phenyl]methylamino]ethanone?

The canonical SMILES for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[4-[[5-[(3,4-dichlorophenyl)methylideneamino]-2-pyridinyl]oxy]phenyl]methylamino]ethanone is O=C(CNCc1ccc(Oc2ccc(/N=C/c3ccc(Cl)c(Cl)c3)cn2)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.

What is the InChIKey of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[4-[[5-[(3,4-dichlorophenyl)methylideneamino]-2-pyridinyl]oxy]phenyl]methylamino]ethanone?

The InChIKey is DIOPJKCDVLXJDO-RQRWGXNHSA-N. The full InChI is InChI=1S/C33H31Cl2N5O4/c34-28-8-3-24(15-29(28)35)18-37-26-5-10-32(38-19-26)44-27-6-1-23(2-7-27)17-36-20-33(41)40-13-11-39(12-14-40)21-25-4-9-30-31(16-25)43-22-42-30/h1-10,15-16,18-19,36H,11-14,17,20-22H2/b37-18+.

What are the key properties of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[4-[[5-[(3,4-dichlorophenyl)methylideneamino]-2-pyridinyl]oxy]phenyl]methylamino]ethanone?

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[4-[[5-[(3,4-dichlorophenyl)methylideneamino]-2-pyridinyl]oxy]phenyl]methylamino]ethanone has a molecular weight of 632.55 g/mol, XLogP of 6.09, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[4-[[5-[(3,4-dichlorophenyl)methylideneamino]-2-pyridinyl]oxy]phenyl]methylamino]ethanone is sourced from PubChem (CID 68528874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).