3-chloro-4-hydroxy-N-[[4-[2-[3-(N-methylanilino)propylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]benzamide

C30H29ClN4O3 — CID 72513893

About 3-chloro-4-hydroxy-N-[[4-[2-[3-(N-methylanilino)propylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]benzamide

3-chloro-4-hydroxy-N-[[4-[2-[3-(N-methylanilino)propylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]benzamide (PubChem CID 72513893) has the molecular formula C30H29ClN4O3 and a molecular weight of 529.04 g/mol. Its IUPAC name is 3-chloro-4-hydroxy-N-[[4-[2-[3-(N-methylanilino)propylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 3-chloro-4-hydroxy-N-[[4-[2-[3-(N-methylanilino)propylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]benzamide
• PubChem CID: 72513893
• Molecular Formula: C30H29ClN4O3
• Molecular Weight: 529.04 g/mol
• Exact Mass: 528.19
• IUPAC Name: 3-chloro-4-hydroxy-N-[[4-[2-[3-(N-methylanilino)propylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]benzamide
• SMILES: CN(CCCNC(=O)Cc1ccc(C=NNC(=O)c2ccc(O)c(Cl)c2)c2ccccc12)c1ccccc1
• InChI: InChI=1S/C30H29ClN4O3/c1-35(24-8-3-2-4-9-24)17-7-16-32-29(37)19-21-12-13-23(26-11-6-5-10-25(21)26)20-33-34-30(38)22-14-15-28(36)27(31)18-22/h2-6,8-15,18,20,36H,7,16-17,19H2,1H3,(H,32,37)(H,34,38)
• InChIKey: RBEZZEHQNBJERW-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 94.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.04
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-(N-methylanilino)propylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]benzamide?

The IUPAC name of 3-chloro-4-hydroxy-N-[[4-[2-[3-(N-methylanilino)propylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]benzamide (CID 72513893) is 3-chloro-4-hydroxy-N-[[4-[2-[3-(N-methylanilino)propylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]benzamide.

What is the SMILES notation for 3-chloro-4-hydroxy-N-[[4-[2-[3-(N-methylanilino)propylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]benzamide?

The canonical SMILES for 3-chloro-4-hydroxy-N-[[4-[2-[3-(N-methylanilino)propylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]benzamide is CN(CCCNC(=O)Cc1ccc(C=NNC(=O)c2ccc(O)c(Cl)c2)c2ccccc12)c1ccccc1.

What is the InChIKey of 3-chloro-4-hydroxy-N-[[4-[2-[3-(N-methylanilino)propylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]benzamide?

The InChIKey is RBEZZEHQNBJERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN4O3/c1-35(24-8-3-2-4-9-24)17-7-16-32-29(37)19-21-12-13-23(26-11-6-5-10-25(21)26)20-33-34-30(38)22-14-15-28(36)27(31)18-22/h2-6,8-15,18,20,36H,7,16-17,19H2,1H3,(H,32,37)(H,34,38).

What are the key properties of 3-chloro-4-hydroxy-N-[[4-[2-[3-(N-methylanilino)propylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]benzamide?

3-chloro-4-hydroxy-N-[[4-[2-[3-(N-methylanilino)propylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]benzamide has a molecular weight of 529.04 g/mol, XLogP of 5.15, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-hydroxy-N-[[4-[2-[3-(N-methylanilino)propylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]benzamide is sourced from PubChem (CID 72513893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).