N-[4-(1-adamantyl)phenyl]-2-[4-[(E)-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetamide

C35H39N5O4 — CID 126011199

About N-[4-(1-adamantyl)phenyl]-2-[4-[(E)-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetamide

N-[4-(1-adamantyl)phenyl]-2-[4-[(E)-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetamide (PubChem CID 126011199) has the molecular formula C35H39N5O4 and a molecular weight of 593.73 g/mol. Its IUPAC name is N-[4-(1-adamantyl)phenyl]-2-[4-[(E)-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetamide.

Molecular Properties

• Compound Name: N-[4-(1-adamantyl)phenyl]-2-[4-[(E)-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetamide
• PubChem CID: 126011199
• Molecular Formula: C35H39N5O4
• Molecular Weight: 593.73 g/mol
• Exact Mass: 593.30
• IUPAC Name: N-[4-(1-adamantyl)phenyl]-2-[4-[(E)-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetamide
• SMILES: COCc1cc(C)nc(N/N=C/c2ccc(OCC(=O)Nc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)c(OC)c2)c1C#N
• InChI: InChI=1S/C35H39N5O4/c1-22-10-27(20-42-2)30(18-36)34(38-22)40-37-19-23-4-9-31(32(14-23)43-3)44-21-33(41)39-29-7-5-28(6-8-29)35-15-24-11-25(16-35)13-26(12-24)17-35/h4-10,14,19,24-26H,11-13,15-17,20-21H2,1-3H3,(H,38,40)(H,39,41)/b37-19+
• InChIKey: APSIPKOTQZPEIA-SAEPALGJSA-N
• XLogP: 6.35
• TPSA: 117.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.73
LogP ≤ 5	6.35
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-[4-(1-adamantyl)phenyl]-2-[4-[(E)-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetamide?

The IUPAC name of N-[4-(1-adamantyl)phenyl]-2-[4-[(E)-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetamide (CID 126011199) is N-[4-(1-adamantyl)phenyl]-2-[4-[(E)-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetamide.

What is the SMILES notation for N-[4-(1-adamantyl)phenyl]-2-[4-[(E)-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetamide?

The canonical SMILES for N-[4-(1-adamantyl)phenyl]-2-[4-[(E)-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetamide is COCc1cc(C)nc(N/N=C/c2ccc(OCC(=O)Nc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)c(OC)c2)c1C#N.

What is the InChIKey of N-[4-(1-adamantyl)phenyl]-2-[4-[(E)-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetamide?

The InChIKey is APSIPKOTQZPEIA-SAEPALGJSA-N. The full InChI is InChI=1S/C35H39N5O4/c1-22-10-27(20-42-2)30(18-36)34(38-22)40-37-19-23-4-9-31(32(14-23)43-3)44-21-33(41)39-29-7-5-28(6-8-29)35-15-24-11-25(16-35)13-26(12-24)17-35/h4-10,14,19,24-26H,11-13,15-17,20-21H2,1-3H3,(H,38,40)(H,39,41)/b37-19+.

What are the key properties of N-[4-(1-adamantyl)phenyl]-2-[4-[(E)-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetamide?

N-[4-(1-adamantyl)phenyl]-2-[4-[(E)-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetamide has a molecular weight of 593.73 g/mol, XLogP of 6.35, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(1-adamantyl)phenyl]-2-[4-[(E)-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetamide is sourced from PubChem (CID 126011199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).