N-[1-[2-[(2-butoxynaphthalen-1-yl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,4-dichlorobenzamide

C27H29Cl2N3O3 — CID 3983131

About N-[1-[2-[(2-butoxynaphthalen-1-yl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,4-dichlorobenzamide

N-[1-[2-[(2-butoxynaphthalen-1-yl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,4-dichlorobenzamide (PubChem CID 3983131) has the molecular formula C27H29Cl2N3O3 and a molecular weight of 514.45 g/mol. Its IUPAC name is N-[1-[2-[(2-butoxynaphthalen-1-yl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,4-dichlorobenzamide.

Molecular Properties

• Compound Name: N-[1-[2-[(2-butoxynaphthalen-1-yl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,4-dichlorobenzamide
• PubChem CID: 3983131
• Molecular Formula: C27H29Cl2N3O3
• Molecular Weight: 514.45 g/mol
• Exact Mass: 513.16
• IUPAC Name: N-[1-[2-[(2-butoxynaphthalen-1-yl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,4-dichlorobenzamide
• SMILES: CCCCOc1ccc2ccccc2c1C=NNC(=O)C(NC(=O)c1ccc(Cl)c(Cl)c1)C(C)C
• InChI: InChI=1S/C27H29Cl2N3O3/c1-4-5-14-35-24-13-11-18-8-6-7-9-20(18)21(24)16-30-32-27(34)25(17(2)3)31-26(33)19-10-12-22(28)23(29)15-19/h6-13,15-17,25H,4-5,14H2,1-3H3,(H,31,33)(H,32,34)
• InChIKey: PDIQCPAWFJOAHJ-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 79.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.45
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 N-[1-[2-[(2-butoxynaphthalen-1-yl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,4-dichlorobenzamide?

The IUPAC name of N-[1-[2-[(2-butoxynaphthalen-1-yl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,4-dichlorobenzamide (CID 3983131) is N-[1-[2-[(2-butoxynaphthalen-1-yl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,4-dichlorobenzamide.

What is the SMILES notation for N-[1-[2-[(2-butoxynaphthalen-1-yl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,4-dichlorobenzamide?

The canonical SMILES for N-[1-[2-[(2-butoxynaphthalen-1-yl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,4-dichlorobenzamide is CCCCOc1ccc2ccccc2c1C=NNC(=O)C(NC(=O)c1ccc(Cl)c(Cl)c1)C(C)C.

What is the InChIKey of N-[1-[2-[(2-butoxynaphthalen-1-yl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,4-dichlorobenzamide?

The InChIKey is PDIQCPAWFJOAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2N3O3/c1-4-5-14-35-24-13-11-18-8-6-7-9-20(18)21(24)16-30-32-27(34)25(17(2)3)31-26(33)19-10-12-22(28)23(29)15-19/h6-13,15-17,25H,4-5,14H2,1-3H3,(H,31,33)(H,32,34).

What are the key properties of N-[1-[2-[(2-butoxynaphthalen-1-yl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,4-dichlorobenzamide?

N-[1-[2-[(2-butoxynaphthalen-1-yl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,4-dichlorobenzamide has a molecular weight of 514.45 g/mol, XLogP of 6.23, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[(2-butoxynaphthalen-1-yl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,4-dichlorobenzamide is sourced from PubChem (CID 3983131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).