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

C26H31NO5 — CID 57328615

IUPAC5-(1-adamantyl)-N-[(2,4-dihydroxyphenyl)methyl]-2,4-dimethoxybenzamide
SMILESCOc1cc(OC)c(C23CC4CC(CC(C4)C2)C3)cc1C(=O)NCc1ccc(O)cc1O
InChIInChI=1S/C26H31NO5/c1-31-23-10-24(32-2)21(26-11-15-5-16(12-26)7-17(6-15)13-26)9-20(23)25(30)27-14-18-3-4-19(28)8-22(18)29/h3-4,8-10,15-17,28-29H,5-7,11-14H2,1-2H3,(H,27,30)
InChIKeyWDLDXQVTSRCDMN-UHFFFAOYSA-N
MW437.54 g/mol
LogP4.51
Rot. Bonds6

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

5-(1-adamantyl)-N-[(2,4-dihydroxyphenyl)methyl]-2,4-dimethoxybenzamide (PubChem CID 57328615) has the molecular formula C26H31NO5 and a molecular weight of 437.54 g/mol. Its IUPAC name is 5-(1-adamantyl)-N-[(2,4-dihydroxyphenyl)methyl]-2,4-dimethoxybenzamide.

Molecular Properties

Compound Name5-(1-adamantyl)-N-[(2,4-dihydroxyphenyl)methyl]-2,4-dimethoxybenzamide
PubChem CID57328615
Molecular FormulaC26H31NO5
Molecular Weight437.54 g/mol
Exact Mass437.22
IUPAC Name5-(1-adamantyl)-N-[(2,4-dihydroxyphenyl)methyl]-2,4-dimethoxybenzamide
SMILESCOc1cc(OC)c(C23CC4CC(CC(C4)C2)C3)cc1C(=O)NCc1ccc(O)cc1O
InChIInChI=1S/C26H31NO5/c1-31-23-10-24(32-2)21(26-11-15-5-16(12-26)7-17(6-15)13-26)9-20(23)25(30)27-14-18-3-4-19(28)8-22(18)29/h3-4,8-10,15-17,28-29H,5-7,11-14H2,1-2H3,(H,27,30)
InChIKeyWDLDXQVTSRCDMN-UHFFFAOYSA-N
XLogP4.51
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1-adamantyl)-N-[(2,4-dihydroxyphenyl)methyl]-2,4-dimethoxybenzamide?
The IUPAC name of 5-(1-adamantyl)-N-[(2,4-dihydroxyphenyl)methyl]-2,4-dimethoxybenzamide (CID 57328615) is 5-(1-adamantyl)-N-[(2,4-dihydroxyphenyl)methyl]-2,4-dimethoxybenzamide.
What is the SMILES notation for 5-(1-adamantyl)-N-[(2,4-dihydroxyphenyl)methyl]-2,4-dimethoxybenzamide?
The canonical SMILES for 5-(1-adamantyl)-N-[(2,4-dihydroxyphenyl)methyl]-2,4-dimethoxybenzamide is COc1cc(OC)c(C23CC4CC(CC(C4)C2)C3)cc1C(=O)NCc1ccc(O)cc1O.
What is the InChIKey of 5-(1-adamantyl)-N-[(2,4-dihydroxyphenyl)methyl]-2,4-dimethoxybenzamide?
The InChIKey is WDLDXQVTSRCDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO5/c1-31-23-10-24(32-2)21(26-11-15-5-16(12-26)7-17(6-15)13-26)9-20(23)25(30)27-14-18-3-4-19(28)8-22(18)29/h3-4,8-10,15-17,28-29H,5-7,11-14H2,1-2H3,(H,27,30).
What are the key properties of 5-(1-adamantyl)-N-[(2,4-dihydroxyphenyl)methyl]-2,4-dimethoxybenzamide?
5-(1-adamantyl)-N-[(2,4-dihydroxyphenyl)methyl]-2,4-dimethoxybenzamide has a molecular weight of 437.54 g/mol, XLogP of 4.51, 6 rotatable bonds, 3 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]-2,4-dimethoxybenzamide is sourced from PubChem (CID 57328615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).