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

C25H29NO4 — CID 70685217

IUPAC3-(1-adamantyl)-N-[(2,4-dihydroxyphenyl)methyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCc2ccc(O)cc2O)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H29NO4/c1-30-23-5-3-18(24(29)26-14-19-2-4-20(27)10-22(19)28)9-21(23)25-11-15-6-16(12-25)8-17(7-15)13-25/h2-5,9-10,15-17,27-28H,6-8,11-14H2,1H3,(H,26,29)
InChIKeyMZAJLDVRKVEVKU-UHFFFAOYSA-N
MW407.51 g/mol
LogP4.50
Rot. Bonds5

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

3-(1-adamantyl)-N-[(2,4-dihydroxyphenyl)methyl]-4-methoxybenzamide (PubChem CID 70685217) has the molecular formula C25H29NO4 and a molecular weight of 407.51 g/mol. Its IUPAC name is 3-(1-adamantyl)-N-[(2,4-dihydroxyphenyl)methyl]-4-methoxybenzamide.

Molecular Properties

Compound Name3-(1-adamantyl)-N-[(2,4-dihydroxyphenyl)methyl]-4-methoxybenzamide
PubChem CID70685217
Molecular FormulaC25H29NO4
Molecular Weight407.51 g/mol
Exact Mass407.21
IUPAC Name3-(1-adamantyl)-N-[(2,4-dihydroxyphenyl)methyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCc2ccc(O)cc2O)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H29NO4/c1-30-23-5-3-18(24(29)26-14-19-2-4-20(27)10-22(19)28)9-21(23)25-11-15-6-16(12-25)8-17(7-15)13-25/h2-5,9-10,15-17,27-28H,6-8,11-14H2,1H3,(H,26,29)
InChIKeyMZAJLDVRKVEVKU-UHFFFAOYSA-N
XLogP4.50
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 3-(1-adamantyl)-N-[(2,4-dihydroxyphenyl)methyl]-4-methoxybenzamide?
The IUPAC name of 3-(1-adamantyl)-N-[(2,4-dihydroxyphenyl)methyl]-4-methoxybenzamide (CID 70685217) is 3-(1-adamantyl)-N-[(2,4-dihydroxyphenyl)methyl]-4-methoxybenzamide.
What is the SMILES notation for 3-(1-adamantyl)-N-[(2,4-dihydroxyphenyl)methyl]-4-methoxybenzamide?
The canonical SMILES for 3-(1-adamantyl)-N-[(2,4-dihydroxyphenyl)methyl]-4-methoxybenzamide is COc1ccc(C(=O)NCc2ccc(O)cc2O)cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-(1-adamantyl)-N-[(2,4-dihydroxyphenyl)methyl]-4-methoxybenzamide?
The InChIKey is MZAJLDVRKVEVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO4/c1-30-23-5-3-18(24(29)26-14-19-2-4-20(27)10-22(19)28)9-21(23)25-11-15-6-16(12-25)8-17(7-15)13-25/h2-5,9-10,15-17,27-28H,6-8,11-14H2,1H3,(H,26,29).
What are the key properties of 3-(1-adamantyl)-N-[(2,4-dihydroxyphenyl)methyl]-4-methoxybenzamide?
3-(1-adamantyl)-N-[(2,4-dihydroxyphenyl)methyl]-4-methoxybenzamide has a molecular weight of 407.51 g/mol, XLogP of 4.50, 5 rotatable bonds, 3 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-methoxybenzamide is sourced from PubChem (CID 70685217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).