3-chloro-N-[(E)-[4-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide

C29H34ClN5O4 — CID 59092089

About 3-chloro-N-[(E)-[4-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide

3-chloro-N-[(E)-[4-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide (PubChem CID 59092089) has the molecular formula C29H34ClN5O4 and a molecular weight of 552.08 g/mol. Its IUPAC name is 3-chloro-N-[(E)-[4-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[(E)-[4-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
• PubChem CID: 59092089
• Molecular Formula: C29H34ClN5O4
• Molecular Weight: 552.08 g/mol
• Exact Mass: 551.23
• IUPAC Name: 3-chloro-N-[(E)-[4-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
• SMILES: CN(C)CCCN1CCN(C(=O)COc2ccc(/C=N/NC(=O)c3ccc(O)c(Cl)c3)c3ccccc23)CC1
• InChI: InChI=1S/C29H34ClN5O4/c1-33(2)12-5-13-34-14-16-35(17-15-34)28(37)20-39-27-11-9-22(23-6-3-4-7-24(23)27)19-31-32-29(38)21-8-10-26(36)25(30)18-21/h3-4,6-11,18-19,36H,5,12-17,20H2,1-2H3,(H,32,38)/b31-19+
• InChIKey: WJPBHLQBPJGQMN-ZCTHSVRISA-N
• XLogP: 3.44
• TPSA: 97.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.08
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 3-chloro-N-[(E)-[4-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?

The IUPAC name of 3-chloro-N-[(E)-[4-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide (CID 59092089) is 3-chloro-N-[(E)-[4-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide.

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

The canonical SMILES for 3-chloro-N-[(E)-[4-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide is CN(C)CCCN1CCN(C(=O)COc2ccc(/C=N/NC(=O)c3ccc(O)c(Cl)c3)c3ccccc23)CC1.

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

The InChIKey is WJPBHLQBPJGQMN-ZCTHSVRISA-N. The full InChI is InChI=1S/C29H34ClN5O4/c1-33(2)12-5-13-34-14-16-35(17-15-34)28(37)20-39-27-11-9-22(23-6-3-4-7-24(23)27)19-31-32-29(38)21-8-10-26(36)25(30)18-21/h3-4,6-11,18-19,36H,5,12-17,20H2,1-2H3,(H,32,38)/b31-19+.

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

3-chloro-N-[(E)-[4-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide has a molecular weight of 552.08 g/mol, XLogP of 3.44, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[(E)-[4-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide is sourced from PubChem (CID 59092089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).