4-methoxy-2-[(E)-C-methyl-N-[(E)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]carbonimidoyl]phenol

C19H26N2O2 — CID 135558367

IUPAC4-methoxy-2-[(E)-C-methyl-N-[(E)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]carbonimidoyl]phenol
SMILESCOc1ccc(O)c(/C(C)=N/N=C2\CC3CCC2(C)C3(C)C)c1
InChIInChI=1S/C19H26N2O2/c1-12(15-11-14(23-5)6-7-16(15)22)20-21-17-10-13-8-9-19(17,4)18(13,2)3/h6-7,11,13,22H,8-10H2,1-5H3/b20-12+,21-17+
InChIKeyGJJRMWWSUYNJKY-PPTAUHKUSA-N
MW314.43 g/mol
LogP4.41
Rot. Bonds3

About 4-methoxy-2-[(E)-C-methyl-N-[(E)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]carbonimidoyl]phenol

4-methoxy-2-[(E)-C-methyl-N-[(E)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]carbonimidoyl]phenol (PubChem CID 135558367) has the molecular formula C19H26N2O2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 4-methoxy-2-[(E)-C-methyl-N-[(E)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]carbonimidoyl]phenol.

Molecular Properties

Compound Name4-methoxy-2-[(E)-C-methyl-N-[(E)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]carbonimidoyl]phenol
PubChem CID135558367
Molecular FormulaC19H26N2O2
Molecular Weight314.43 g/mol
Exact Mass314.20
IUPAC Name4-methoxy-2-[(E)-C-methyl-N-[(E)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]carbonimidoyl]phenol
SMILESCOc1ccc(O)c(/C(C)=N/N=C2\CC3CCC2(C)C3(C)C)c1
InChIInChI=1S/C19H26N2O2/c1-12(15-11-14(23-5)6-7-16(15)22)20-21-17-10-13-8-9-19(17,4)18(13,2)3/h6-7,11,13,22H,8-10H2,1-5H3/b20-12+,21-17+
InChIKeyGJJRMWWSUYNJKY-PPTAUHKUSA-N
XLogP4.41
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[(E)-C-methyl-N-[(E)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]carbonimidoyl]phenol?
The IUPAC name of 4-methoxy-2-[(E)-C-methyl-N-[(E)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]carbonimidoyl]phenol (CID 135558367) is 4-methoxy-2-[(E)-C-methyl-N-[(E)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]carbonimidoyl]phenol.
What is the SMILES notation for 4-methoxy-2-[(E)-C-methyl-N-[(E)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]carbonimidoyl]phenol?
The canonical SMILES for 4-methoxy-2-[(E)-C-methyl-N-[(E)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]carbonimidoyl]phenol is COc1ccc(O)c(/C(C)=N/N=C2\CC3CCC2(C)C3(C)C)c1.
What is the InChIKey of 4-methoxy-2-[(E)-C-methyl-N-[(E)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]carbonimidoyl]phenol?
The InChIKey is GJJRMWWSUYNJKY-PPTAUHKUSA-N. The full InChI is InChI=1S/C19H26N2O2/c1-12(15-11-14(23-5)6-7-16(15)22)20-21-17-10-13-8-9-19(17,4)18(13,2)3/h6-7,11,13,22H,8-10H2,1-5H3/b20-12+,21-17+.
What are the key properties of 4-methoxy-2-[(E)-C-methyl-N-[(E)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]carbonimidoyl]phenol?
4-methoxy-2-[(E)-C-methyl-N-[(E)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]carbonimidoyl]phenol has a molecular weight of 314.43 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[(E)-C-methyl-N-[(E)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]carbonimidoyl]phenol is sourced from PubChem (CID 135558367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).