3-chloro-4-hydroxy-N-[[4-[2-[(4-methylphenyl)methyl-[2-(1-methylpyrrolidin-2-yl)ethyl]amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]benzamide

C35H37ClN4O4 — CID 72514327

About 3-chloro-4-hydroxy-N-[[4-[2-[(4-methylphenyl)methyl-[2-(1-methylpyrrolidin-2-yl)ethyl]amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]benzamide

3-chloro-4-hydroxy-N-[[4-[2-[(4-methylphenyl)methyl-[2-(1-methylpyrrolidin-2-yl)ethyl]amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]benzamide (PubChem CID 72514327) has the molecular formula C35H37ClN4O4 and a molecular weight of 613.16 g/mol. Its IUPAC name is 3-chloro-4-hydroxy-N-[[4-[2-[(4-methylphenyl)methyl-[2-(1-methylpyrrolidin-2-yl)ethyl]amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 3-chloro-4-hydroxy-N-[[4-[2-[(4-methylphenyl)methyl-[2-(1-methylpyrrolidin-2-yl)ethyl]amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]benzamide
• PubChem CID: 72514327
• Molecular Formula: C35H37ClN4O4
• Molecular Weight: 613.16 g/mol
• Exact Mass: 612.25
• IUPAC Name: 3-chloro-4-hydroxy-N-[[4-[2-[(4-methylphenyl)methyl-[2-(1-methylpyrrolidin-2-yl)ethyl]amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]benzamide
• SMILES: Cc1ccc(CN(CCC2CCCN2C)C(=O)COc2ccc(C=NNC(=O)c3ccc(O)c(Cl)c3)c3ccccc23)cc1
• InChI: InChI=1S/C35H37ClN4O4/c1-24-9-11-25(12-10-24)22-40(19-17-28-6-5-18-39(28)2)34(42)23-44-33-16-14-27(29-7-3-4-8-30(29)33)21-37-38-35(43)26-13-15-32(41)31(36)20-26/h3-4,7-16,20-21,28,41H,5-6,17-19,22-23H2,1-2H3,(H,38,43)
• InChIKey: HKIZPBOWBPQJKS-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 94.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.16
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-4-hydroxy-N-[[4-[2-[(4-methylphenyl)methyl-[2-(1-methylpyrrolidin-2-yl)ethyl]amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]benzamide?

The IUPAC name of 3-chloro-4-hydroxy-N-[[4-[2-[(4-methylphenyl)methyl-[2-(1-methylpyrrolidin-2-yl)ethyl]amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]benzamide (CID 72514327) is 3-chloro-4-hydroxy-N-[[4-[2-[(4-methylphenyl)methyl-[2-(1-methylpyrrolidin-2-yl)ethyl]amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]benzamide.

What is the SMILES notation for 3-chloro-4-hydroxy-N-[[4-[2-[(4-methylphenyl)methyl-[2-(1-methylpyrrolidin-2-yl)ethyl]amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]benzamide?

The canonical SMILES for 3-chloro-4-hydroxy-N-[[4-[2-[(4-methylphenyl)methyl-[2-(1-methylpyrrolidin-2-yl)ethyl]amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]benzamide is Cc1ccc(CN(CCC2CCCN2C)C(=O)COc2ccc(C=NNC(=O)c3ccc(O)c(Cl)c3)c3ccccc23)cc1.

What is the InChIKey of 3-chloro-4-hydroxy-N-[[4-[2-[(4-methylphenyl)methyl-[2-(1-methylpyrrolidin-2-yl)ethyl]amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]benzamide?

The InChIKey is HKIZPBOWBPQJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37ClN4O4/c1-24-9-11-25(12-10-24)22-40(19-17-28-6-5-18-39(28)2)34(42)23-44-33-16-14-27(29-7-3-4-8-30(29)33)21-37-38-35(43)26-13-15-32(41)31(36)20-26/h3-4,7-16,20-21,28,41H,5-6,17-19,22-23H2,1-2H3,(H,38,43).

What are the key properties of 3-chloro-4-hydroxy-N-[[4-[2-[(4-methylphenyl)methyl-[2-(1-methylpyrrolidin-2-yl)ethyl]amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]benzamide?

3-chloro-4-hydroxy-N-[[4-[2-[(4-methylphenyl)methyl-[2-(1-methylpyrrolidin-2-yl)ethyl]amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]benzamide has a molecular weight of 613.16 g/mol, XLogP of 6.16, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-hydroxy-N-[[4-[2-[(4-methylphenyl)methyl-[2-(1-methylpyrrolidin-2-yl)ethyl]amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]benzamide is sourced from PubChem (CID 72514327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).