2-methoxy-4-[(E)-C-methyl-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]carbonimidoyl]phenol

C21H27N3O2 — CID 135426045

IUPAC2-methoxy-4-[(E)-C-methyl-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]carbonimidoyl]phenol
SMILESCOc1cc(/C(C)=N/N2CCN(Cc3ccc(C)cc3)CC2)ccc1O
InChIInChI=1S/C21H27N3O2/c1-16-4-6-18(7-5-16)15-23-10-12-24(13-11-23)22-17(2)19-8-9-20(25)21(14-19)26-3/h4-9,14,25H,10-13,15H2,1-3H3/b22-17+
InChIKeyOSZUUEALDYTAHJ-OQKWZONESA-N
MW353.47 g/mol
LogP3.25
Rot. Bonds5

About 2-methoxy-4-[(E)-C-methyl-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]carbonimidoyl]phenol

2-methoxy-4-[(E)-C-methyl-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]carbonimidoyl]phenol (PubChem CID 135426045) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 2-methoxy-4-[(E)-C-methyl-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]carbonimidoyl]phenol.

Molecular Properties

Compound Name2-methoxy-4-[(E)-C-methyl-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]carbonimidoyl]phenol
PubChem CID135426045
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name2-methoxy-4-[(E)-C-methyl-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]carbonimidoyl]phenol
SMILESCOc1cc(/C(C)=N/N2CCN(Cc3ccc(C)cc3)CC2)ccc1O
InChIInChI=1S/C21H27N3O2/c1-16-4-6-18(7-5-16)15-23-10-12-24(13-11-23)22-17(2)19-8-9-20(25)21(14-19)26-3/h4-9,14,25H,10-13,15H2,1-3H3/b22-17+
InChIKeyOSZUUEALDYTAHJ-OQKWZONESA-N
XLogP3.25
TPSA48.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methoxy-4-[(E)-C-methyl-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]carbonimidoyl]phenol?
The IUPAC name of 2-methoxy-4-[(E)-C-methyl-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]carbonimidoyl]phenol (CID 135426045) is 2-methoxy-4-[(E)-C-methyl-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]carbonimidoyl]phenol.
What is the SMILES notation for 2-methoxy-4-[(E)-C-methyl-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]carbonimidoyl]phenol?
The canonical SMILES for 2-methoxy-4-[(E)-C-methyl-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]carbonimidoyl]phenol is COc1cc(/C(C)=N/N2CCN(Cc3ccc(C)cc3)CC2)ccc1O.
What is the InChIKey of 2-methoxy-4-[(E)-C-methyl-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]carbonimidoyl]phenol?
The InChIKey is OSZUUEALDYTAHJ-OQKWZONESA-N. The full InChI is InChI=1S/C21H27N3O2/c1-16-4-6-18(7-5-16)15-23-10-12-24(13-11-23)22-17(2)19-8-9-20(25)21(14-19)26-3/h4-9,14,25H,10-13,15H2,1-3H3/b22-17+.
What are the key properties of 2-methoxy-4-[(E)-C-methyl-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]carbonimidoyl]phenol?
2-methoxy-4-[(E)-C-methyl-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]carbonimidoyl]phenol has a molecular weight of 353.47 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[(E)-C-methyl-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]carbonimidoyl]phenol is sourced from PubChem (CID 135426045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).