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

C24H27NO5 — CID 70681015

IUPAC5-(1-adamantyl)-N-[(2,4-dihydroxyphenyl)methyl]-2,4-dihydroxybenzamide
SMILESO=C(NCc1ccc(O)cc1O)c1cc(C23CC4CC(CC(C4)C2)C3)c(O)cc1O
InChIInChI=1S/C24H27NO5/c26-17-2-1-16(20(27)6-17)12-25-23(30)18-7-19(22(29)8-21(18)28)24-9-13-3-14(10-24)5-15(4-13)11-24/h1-2,6-8,13-15,26-29H,3-5,9-12H2,(H,25,30)
InChIKeyDHXXJPGHCYCRET-UHFFFAOYSA-N
MW409.48 g/mol
LogP3.91
Rot. Bonds4

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

5-(1-adamantyl)-N-[(2,4-dihydroxyphenyl)methyl]-2,4-dihydroxybenzamide (PubChem CID 70681015) has the molecular formula C24H27NO5 and a molecular weight of 409.48 g/mol. Its IUPAC name is 5-(1-adamantyl)-N-[(2,4-dihydroxyphenyl)methyl]-2,4-dihydroxybenzamide.

Molecular Properties

Compound Name5-(1-adamantyl)-N-[(2,4-dihydroxyphenyl)methyl]-2,4-dihydroxybenzamide
PubChem CID70681015
Molecular FormulaC24H27NO5
Molecular Weight409.48 g/mol
Exact Mass409.19
IUPAC Name5-(1-adamantyl)-N-[(2,4-dihydroxyphenyl)methyl]-2,4-dihydroxybenzamide
SMILESO=C(NCc1ccc(O)cc1O)c1cc(C23CC4CC(CC(C4)C2)C3)c(O)cc1O
InChIInChI=1S/C24H27NO5/c26-17-2-1-16(20(27)6-17)12-25-23(30)18-7-19(22(29)8-21(18)28)24-9-13-3-14(10-24)5-15(4-13)11-24/h1-2,6-8,13-15,26-29H,3-5,9-12H2,(H,25,30)
InChIKeyDHXXJPGHCYCRET-UHFFFAOYSA-N
XLogP3.91
TPSA110.02 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 53.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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 4
CID 70681016
4-(1,3-Dihydro-2h-Isoindol-2-Ylcarbonyl)-6-(1-Methylethyl)benzene-1,3-Diol
CID 11849171
3-adamantan-1-yl-N-(2,4-dihydroxybenzyl)-4-methoxybenzamide
CID 70685217
(5-Tert-butyl-2,4-dihydroxyphenyl)-(1,3-dihydroisoindol-2-yl)methanone
CID 11955553
2-Hydroxy-N-(tricyclo[3.3.1.13,7]dec-1-ylmethyl)benzamide
CID 8923901
(5-Cyclopropyl-2,4-dihydroxyphenyl)-(1,3-dihydroisoindol-2-yl)methanone
CID 24891131
(5-Butan-2-yl-2,4-dihydroxyphenyl)-(1,3-dihydroisoindol-2-yl)methanone
CID 24891132
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
Methyl 4-[[(2,4-dihydroxy-5-propan-2-ylbenzoyl)-methylamino]methyl]benzoate
CID 137440571

Frequently Asked Questions

What is the IUPAC name of 5-(1-adamantyl)-N-[(2,4-dihydroxyphenyl)methyl]-2,4-dihydroxybenzamide?
The IUPAC name of 5-(1-adamantyl)-N-[(2,4-dihydroxyphenyl)methyl]-2,4-dihydroxybenzamide (CID 70681015) is 5-(1-adamantyl)-N-[(2,4-dihydroxyphenyl)methyl]-2,4-dihydroxybenzamide.
What is the SMILES notation for 5-(1-adamantyl)-N-[(2,4-dihydroxyphenyl)methyl]-2,4-dihydroxybenzamide?
The canonical SMILES for 5-(1-adamantyl)-N-[(2,4-dihydroxyphenyl)methyl]-2,4-dihydroxybenzamide is O=C(NCc1ccc(O)cc1O)c1cc(C23CC4CC(CC(C4)C2)C3)c(O)cc1O.
What is the InChIKey of 5-(1-adamantyl)-N-[(2,4-dihydroxyphenyl)methyl]-2,4-dihydroxybenzamide?
The InChIKey is DHXXJPGHCYCRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO5/c26-17-2-1-16(20(27)6-17)12-25-23(30)18-7-19(22(29)8-21(18)28)24-9-13-3-14(10-24)5-15(4-13)11-24/h1-2,6-8,13-15,26-29H,3-5,9-12H2,(H,25,30).
What are the key properties of 5-(1-adamantyl)-N-[(2,4-dihydroxyphenyl)methyl]-2,4-dihydroxybenzamide?
5-(1-adamantyl)-N-[(2,4-dihydroxyphenyl)methyl]-2,4-dihydroxybenzamide has a molecular weight of 409.48 g/mol, XLogP of 3.91, 4 rotatable bonds, 5 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-dihydroxybenzamide is sourced from PubChem (CID 70681015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).