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

C20H25N3O — CID 135492308

IUPAC2-[(E)-C-methyl-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]carbonimidoyl]phenol
SMILESC/C(=N\N1CCN(Cc2ccc(C)cc2)CC1)c1ccccc1O
InChIInChI=1S/C20H25N3O/c1-16-7-9-18(10-8-16)15-22-11-13-23(14-12-22)21-17(2)19-5-3-4-6-20(19)24/h3-10,24H,11-15H2,1-2H3/b21-17+
InChIKeyDWVGGOGBUBWLIH-HEHNFIMWSA-N
MW323.44 g/mol
LogP3.24
Rot. Bonds4

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

2-[(E)-C-methyl-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]carbonimidoyl]phenol (PubChem CID 135492308) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is 2-[(E)-C-methyl-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]carbonimidoyl]phenol.

Molecular Properties

Compound Name2-[(E)-C-methyl-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]carbonimidoyl]phenol
PubChem CID135492308
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC Name2-[(E)-C-methyl-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]carbonimidoyl]phenol
SMILESC/C(=N\N1CCN(Cc2ccc(C)cc2)CC1)c1ccccc1O
InChIInChI=1S/C20H25N3O/c1-16-7-9-18(10-8-16)15-22-11-13-23(14-12-22)21-17(2)19-5-3-4-6-20(19)24/h3-10,24H,11-15H2,1-2H3/b21-17+
InChIKeyDWVGGOGBUBWLIH-HEHNFIMWSA-N
XLogP3.24
TPSA39.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.24
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'}

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Related Compounds

2-[1-(4-Phenyl-piperazin-1-ylimino)-ethyl]-phenol
CID 135492287
2-[(E)-C-methyl-N-piperidin-1-ylcarbonimidoyl]phenol
CID 135605950
4-Bromo-2-(((4-(4-methylbenzyl)-1-piperazinyl)imino)methyl)phenol
CID 135501759
4-[1-(4-Phenyl-piperazin-1-ylimino)-ethyl]-phenol
CID 135426057
(3,5-diphenyl-4,5-dihydro-1H-pyrazol-1-yl)(2-hydroxyphenyl)acetonitrile
CID 3796941
2-[(4-Methylpiperazin-1-yl)methyl]-5-(3-phenylpropyl)phenol
CID 122185208
2-[(4-Ethylpiperazin-1-yl)methyl]-5-(3-phenylpropyl)phenol
CID 122185209
2-[6-[Ethyl-[(3-fluorophenyl)methyl]amino]hexyl]-6-(2-hydroxyphenyl)pyridazin-3-one
CID 168273410
2-[6-[Benzyl(methyl)amino]hexyl]-6-(2-hydroxyphenyl)pyridazin-3-one
CID 168281821
2-[6-[Benzyl(ethyl)amino]hexyl]-6-(2-hydroxyphenyl)pyridazin-3-one
CID 168286326
2-[(E)-N-(2,6-dimethylpiperidin-1-yl)-C-methylcarbonimidoyl]phenol
CID 135576308
4-{(E)-[(4-benzylpiperazin-1-yl)imino]methyl}phenol
CID 135576688

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-C-methyl-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]carbonimidoyl]phenol?
The IUPAC name of 2-[(E)-C-methyl-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]carbonimidoyl]phenol (CID 135492308) is 2-[(E)-C-methyl-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]carbonimidoyl]phenol.
What is the SMILES notation for 2-[(E)-C-methyl-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]carbonimidoyl]phenol?
The canonical SMILES for 2-[(E)-C-methyl-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]carbonimidoyl]phenol is C/C(=N\N1CCN(Cc2ccc(C)cc2)CC1)c1ccccc1O.
What is the InChIKey of 2-[(E)-C-methyl-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]carbonimidoyl]phenol?
The InChIKey is DWVGGOGBUBWLIH-HEHNFIMWSA-N. The full InChI is InChI=1S/C20H25N3O/c1-16-7-9-18(10-8-16)15-22-11-13-23(14-12-22)21-17(2)19-5-3-4-6-20(19)24/h3-10,24H,11-15H2,1-2H3/b21-17+.
What are the key properties of 2-[(E)-C-methyl-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]carbonimidoyl]phenol?
2-[(E)-C-methyl-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]carbonimidoyl]phenol has a molecular weight of 323.44 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-C-methyl-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]carbonimidoyl]phenol is sourced from PubChem (CID 135492308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).