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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Related Compounds

2,6-Dimethoxy-4-(((4-(4-methylbenzyl)-1-piperazinyl)imino)methyl)phenol
CID 135492297
5-Hexyl-2-[4-[(4-methylpiperazin-1-yl)methyl]phenoxy]phenol
CID 44450005
(4-hydroxy-3-methoxyphenyl)(3-phenyl-4,5-dihydro-1H-pyrazol-1-yl)acetonitrile
CID 3149917
4-{[4-(4-Methyl-benzyl)-piperazin-1-ylimino]-methyl}-benzene-1,2-diol
CID 135544886
4-{(E)-[(4-benzylpiperazin-1-yl)imino]methyl}-2-ethoxyphenol
CID 135635824
2-Methoxy-4-(2-(4-(3-phenylpropyl)piperazin-1-yl)ethyl)phenol
CID 15895837
2-methoxy-4-(5-phenyl-4,5-dihydro-1H-pyrazol-3-yl)phenol
CID 137174990
5-[(E)-[4-(9H-fluoren-9-yl)piperazin-1-yl]iminomethyl]-2-methoxyphenol
CID 6905992
4-{[3-(2-Hydroxyethyl)-4-(4-methylbenzyl)-1-piperazinyl]methyl}-2-methoxyphenol
CID 16191971
2-Methoxy-4-{1-[4-(2-methoxy-phenyl)-piperazin-1-ylimino]-ethyl}-phenol
CID 135492288
Phenyl 5-(4-hydroxy-3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazole-2-carboxylate
CID 137175207
Ethyl 5-(4-hydroxy-3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazole-2-carboxylate
CID 137175235

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).