5-(1-adamantyl)-N-[(2,4-dihydroxyphenyl)methyl]-2-hydroxy-4-methoxybenzamide

C25H29NO5 — CID 57328616

IUPAC5-(1-adamantyl)-N-[(2,4-dihydroxyphenyl)methyl]-2-hydroxy-4-methoxybenzamide
SMILESCOc1cc(O)c(C(=O)NCc2ccc(O)cc2O)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H29NO5/c1-31-23-9-22(29)19(24(30)26-13-17-2-3-18(27)7-21(17)28)8-20(23)25-10-14-4-15(11-25)6-16(5-14)12-25/h2-3,7-9,14-16,27-29H,4-6,10-13H2,1H3,(H,26,30)
InChIKeySQCLSKGGXIWWPU-UHFFFAOYSA-N
MW423.51 g/mol
LogP4.21
Rot. Bonds5

About 5-(1-adamantyl)-N-[(2,4-dihydroxyphenyl)methyl]-2-hydroxy-4-methoxybenzamide

5-(1-adamantyl)-N-[(2,4-dihydroxyphenyl)methyl]-2-hydroxy-4-methoxybenzamide (PubChem CID 57328616) has the molecular formula C25H29NO5 and a molecular weight of 423.51 g/mol. Its IUPAC name is 5-(1-adamantyl)-N-[(2,4-dihydroxyphenyl)methyl]-2-hydroxy-4-methoxybenzamide.

Molecular Properties

Compound Name5-(1-adamantyl)-N-[(2,4-dihydroxyphenyl)methyl]-2-hydroxy-4-methoxybenzamide
PubChem CID57328616
Molecular FormulaC25H29NO5
Molecular Weight423.51 g/mol
Exact Mass423.20
IUPAC Name5-(1-adamantyl)-N-[(2,4-dihydroxyphenyl)methyl]-2-hydroxy-4-methoxybenzamide
SMILESCOc1cc(O)c(C(=O)NCc2ccc(O)cc2O)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H29NO5/c1-31-23-9-22(29)19(24(30)26-13-17-2-3-18(27)7-21(17)28)8-20(23)25-10-14-4-15(11-25)6-16(5-14)12-25/h2-3,7-9,14-16,27-29H,4-6,10-13H2,1H3,(H,26,30)
InChIKeySQCLSKGGXIWWPU-UHFFFAOYSA-N
XLogP4.21
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 54.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 5-(1-adamantyl)-N-[(2,4-dihydroxyphenyl)methyl]-2-hydroxy-4-methoxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(1-adamantyl)-N-[(2,4-dihydroxyphenyl)methyl]-2-hydroxy-4-methoxybenzamide?
The IUPAC name of 5-(1-adamantyl)-N-[(2,4-dihydroxyphenyl)methyl]-2-hydroxy-4-methoxybenzamide (CID 57328616) is 5-(1-adamantyl)-N-[(2,4-dihydroxyphenyl)methyl]-2-hydroxy-4-methoxybenzamide.
What is the SMILES notation for 5-(1-adamantyl)-N-[(2,4-dihydroxyphenyl)methyl]-2-hydroxy-4-methoxybenzamide?
The canonical SMILES for 5-(1-adamantyl)-N-[(2,4-dihydroxyphenyl)methyl]-2-hydroxy-4-methoxybenzamide is COc1cc(O)c(C(=O)NCc2ccc(O)cc2O)cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 5-(1-adamantyl)-N-[(2,4-dihydroxyphenyl)methyl]-2-hydroxy-4-methoxybenzamide?
The InChIKey is SQCLSKGGXIWWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO5/c1-31-23-9-22(29)19(24(30)26-13-17-2-3-18(27)7-21(17)28)8-20(23)25-10-14-4-15(11-25)6-16(5-14)12-25/h2-3,7-9,14-16,27-29H,4-6,10-13H2,1H3,(H,26,30).
What are the key properties of 5-(1-adamantyl)-N-[(2,4-dihydroxyphenyl)methyl]-2-hydroxy-4-methoxybenzamide?
5-(1-adamantyl)-N-[(2,4-dihydroxyphenyl)methyl]-2-hydroxy-4-methoxybenzamide has a molecular weight of 423.51 g/mol, XLogP of 4.21, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-adamantyl)-N-[(2,4-dihydroxyphenyl)methyl]-2-hydroxy-4-methoxybenzamide is sourced from PubChem (CID 57328616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).