2-(1-adamantyl)-4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-6-methoxyphenol

C22H28N4O2 — CID 168630315

IUPAC2-(1-adamantyl)-4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-6-methoxyphenol
SMILESCOc1cc(C=Nn2cc(C)nc2N)cc(C23CC4CC(CC(C4)C2)C3)c1O
InChIInChI=1S/C22H28N4O2/c1-13-12-26(21(23)25-13)24-11-17-6-18(20(27)19(7-17)28-2)22-8-14-3-15(9-22)5-16(4-14)10-22/h6-7,11-12,14-16,27H,3-5,8-10H2,1-2H3,(H2,23,25)
InChIKeyXZADZCADABUOCQ-UHFFFAOYSA-N
MW380.49 g/mol
LogP3.84
Rot. Bonds4

About 2-(1-adamantyl)-4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-6-methoxyphenol

2-(1-adamantyl)-4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-6-methoxyphenol (PubChem CID 168630315) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is 2-(1-adamantyl)-4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-6-methoxyphenol.

Molecular Properties

Compound Name2-(1-adamantyl)-4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-6-methoxyphenol
PubChem CID168630315
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name2-(1-adamantyl)-4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-6-methoxyphenol
SMILESCOc1cc(C=Nn2cc(C)nc2N)cc(C23CC4CC(CC(C4)C2)C3)c1O
InChIInChI=1S/C22H28N4O2/c1-13-12-26(21(23)25-13)24-11-17-6-18(20(27)19(7-17)28-2)22-8-14-3-15(9-22)5-16(4-14)10-22/h6-7,11-12,14-16,27H,3-5,8-10H2,1-2H3,(H2,23,25)
InChIKeyXZADZCADABUOCQ-UHFFFAOYSA-N
XLogP3.84
TPSA85.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-6-methoxyphenol?
The IUPAC name of 2-(1-adamantyl)-4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-6-methoxyphenol (CID 168630315) is 2-(1-adamantyl)-4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-6-methoxyphenol.
What is the SMILES notation for 2-(1-adamantyl)-4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-6-methoxyphenol?
The canonical SMILES for 2-(1-adamantyl)-4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-6-methoxyphenol is COc1cc(C=Nn2cc(C)nc2N)cc(C23CC4CC(CC(C4)C2)C3)c1O.
What is the InChIKey of 2-(1-adamantyl)-4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-6-methoxyphenol?
The InChIKey is XZADZCADABUOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-13-12-26(21(23)25-13)24-11-17-6-18(20(27)19(7-17)28-2)22-8-14-3-15(9-22)5-16(4-14)10-22/h6-7,11-12,14-16,27H,3-5,8-10H2,1-2H3,(H2,23,25).
What are the key properties of 2-(1-adamantyl)-4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-6-methoxyphenol?
2-(1-adamantyl)-4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-6-methoxyphenol has a molecular weight of 380.49 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-6-methoxyphenol is sourced from PubChem (CID 168630315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).