3-(1-adamantyl)-N-[(2,4-dihydroxyphenyl)methyl]-4-hydroxybenzamide

C24H27NO4 — CID 70681016

IUPAC3-(1-adamantyl)-N-[(2,4-dihydroxyphenyl)methyl]-4-hydroxybenzamide
SMILESO=C(NCc1ccc(O)cc1O)c1ccc(O)c(C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C24H27NO4/c26-19-3-1-18(22(28)9-19)13-25-23(29)17-2-4-21(27)20(8-17)24-10-14-5-15(11-24)7-16(6-14)12-24/h1-4,8-9,14-16,26-28H,5-7,10-13H2,(H,25,29)
InChIKeyFXWMRZHJFYXBFU-UHFFFAOYSA-N
MW393.48 g/mol
LogP4.20
Rot. Bonds4

About 3-(1-adamantyl)-N-[(2,4-dihydroxyphenyl)methyl]-4-hydroxybenzamide

3-(1-adamantyl)-N-[(2,4-dihydroxyphenyl)methyl]-4-hydroxybenzamide (PubChem CID 70681016) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is 3-(1-adamantyl)-N-[(2,4-dihydroxyphenyl)methyl]-4-hydroxybenzamide.

Molecular Properties

Compound Name3-(1-adamantyl)-N-[(2,4-dihydroxyphenyl)methyl]-4-hydroxybenzamide
PubChem CID70681016
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Name3-(1-adamantyl)-N-[(2,4-dihydroxyphenyl)methyl]-4-hydroxybenzamide
SMILESO=C(NCc1ccc(O)cc1O)c1ccc(O)c(C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C24H27NO4/c26-19-3-1-18(22(28)9-19)13-25-23(29)17-2-4-21(27)20(8-17)24-10-14-5-15(11-24)7-16(6-14)12-24/h1-4,8-9,14-16,26-28H,5-7,10-13H2,(H,25,29)
InChIKeyFXWMRZHJFYXBFU-UHFFFAOYSA-N
XLogP4.20
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 54.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-adamantan-1-yl-N-(2,4-dihydroxybenzyl)-2,4-dimethoxybenzamide
CID 57328615
5-adamantan-1-yl-N-(2,4-dihydroxybenzyl)-2-hydroxy-4-methoxybenzamide
CID 57328616
Polyhydroxy benzamide derivative 1
CID 70681015
3-adamantan-1-yl-N-(2,4-dihydroxybenzyl)-4-methoxybenzamide
CID 70685217
N-(cyclohexylmethyl)-3-(4-hydroxyphenyl)benzamide
CID 2084273
2-Hydroxy-N-(tricyclo[3.3.1.13,7]dec-1-ylmethyl)benzamide
CID 8923901
5-adamantan-1-yl-N-(2,5-dihydroxybenzyl)-2,4-dihydroxybenzamide
CID 73213469
N-[[4-(ethylcarbamoyl)phenyl]methyl]-2,4-dihydroxy-N-methyl-5-propan-2-ylbenzamide
CID 130277802
Hsp90-IN-31
CID 137440575
2,4-dihydroxy-N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-5-propan-2-ylbenzamide
CID 137440584
4-[[(2,4-Dihydroxy-5-propan-2-ylbenzoyl)-methylamino]methyl]benzoic acid
CID 137440586
Hdac6/hsp90-IN-2
CID 164887538

Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-N-[(2,4-dihydroxyphenyl)methyl]-4-hydroxybenzamide?
The IUPAC name of 3-(1-adamantyl)-N-[(2,4-dihydroxyphenyl)methyl]-4-hydroxybenzamide (CID 70681016) is 3-(1-adamantyl)-N-[(2,4-dihydroxyphenyl)methyl]-4-hydroxybenzamide.
What is the SMILES notation for 3-(1-adamantyl)-N-[(2,4-dihydroxyphenyl)methyl]-4-hydroxybenzamide?
The canonical SMILES for 3-(1-adamantyl)-N-[(2,4-dihydroxyphenyl)methyl]-4-hydroxybenzamide is O=C(NCc1ccc(O)cc1O)c1ccc(O)c(C23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of 3-(1-adamantyl)-N-[(2,4-dihydroxyphenyl)methyl]-4-hydroxybenzamide?
The InChIKey is FXWMRZHJFYXBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO4/c26-19-3-1-18(22(28)9-19)13-25-23(29)17-2-4-21(27)20(8-17)24-10-14-5-15(11-24)7-16(6-14)12-24/h1-4,8-9,14-16,26-28H,5-7,10-13H2,(H,25,29).
What are the key properties of 3-(1-adamantyl)-N-[(2,4-dihydroxyphenyl)methyl]-4-hydroxybenzamide?
3-(1-adamantyl)-N-[(2,4-dihydroxyphenyl)methyl]-4-hydroxybenzamide has a molecular weight of 393.48 g/mol, XLogP of 4.20, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-N-[(2,4-dihydroxyphenyl)methyl]-4-hydroxybenzamide is sourced from PubChem (CID 70681016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).