N-[(E)-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide

C32H29ClN4O6 — CID 59091666

About N-[(E)-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide

N-[(E)-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide (PubChem CID 59091666) has the molecular formula C32H29ClN4O6 and a molecular weight of 601.06 g/mol. Its IUPAC name is N-[(E)-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide.

Molecular Properties

• Compound Name: N-[(E)-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide
• PubChem CID: 59091666
• Molecular Formula: C32H29ClN4O6
• Molecular Weight: 601.06 g/mol
• Exact Mass: 600.18
• IUPAC Name: N-[(E)-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide
• SMILES: O=C(N/N=C/c1ccc(OCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccccc12)c1ccc(O)c(Cl)c1
• InChI: InChI=1S/C32H29ClN4O6/c33-26-16-22(6-8-27(26)38)32(40)35-34-17-23-7-10-28(25-4-2-1-3-24(23)25)41-19-31(39)37-13-11-36(12-14-37)18-21-5-9-29-30(15-21)43-20-42-29/h1-10,15-17,38H,11-14,18-20H2,(H,35,40)/b34-17+
• InChIKey: XERZFVKOJXOEIH-KVAAJVFYSA-N
• XLogP: 4.41
• TPSA: 112.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.06
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide?

The IUPAC name of N-[(E)-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide (CID 59091666) is N-[(E)-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide.

What is the SMILES notation for N-[(E)-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide?

The canonical SMILES for N-[(E)-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide is O=C(N/N=C/c1ccc(OCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccccc12)c1ccc(O)c(Cl)c1.

What is the InChIKey of N-[(E)-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide?

The InChIKey is XERZFVKOJXOEIH-KVAAJVFYSA-N. The full InChI is InChI=1S/C32H29ClN4O6/c33-26-16-22(6-8-27(26)38)32(40)35-34-17-23-7-10-28(25-4-2-1-3-24(23)25)41-19-31(39)37-13-11-36(12-14-37)18-21-5-9-29-30(15-21)43-20-42-29/h1-10,15-17,38H,11-14,18-20H2,(H,35,40)/b34-17+.

What are the key properties of N-[(E)-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide?

N-[(E)-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide has a molecular weight of 601.06 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide is sourced from PubChem (CID 59091666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).