2-[(E)-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-C-methylcarbonimidoyl]phenol

C21H27N3O — CID 135547321

IUPAC2-[(E)-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-C-methylcarbonimidoyl]phenol
SMILESC/C(=N\N1CCN(Cc2ccc(C)cc2C)CC1)c1ccccc1O
InChIInChI=1S/C21H27N3O/c1-16-8-9-19(17(2)14-16)15-23-10-12-24(13-11-23)22-18(3)20-6-4-5-7-21(20)25/h4-9,14,25H,10-13,15H2,1-3H3/b22-18+
InChIKeyQEPZSICFJUOGJZ-RELWKKBWSA-N
MW337.47 g/mol
LogP3.55
Rot. Bonds4

About 2-[(E)-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-C-methylcarbonimidoyl]phenol

2-[(E)-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-C-methylcarbonimidoyl]phenol (PubChem CID 135547321) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is 2-[(E)-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-C-methylcarbonimidoyl]phenol.

Molecular Properties

Compound Name2-[(E)-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-C-methylcarbonimidoyl]phenol
PubChem CID135547321
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name2-[(E)-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-C-methylcarbonimidoyl]phenol
SMILESC/C(=N\N1CCN(Cc2ccc(C)cc2C)CC1)c1ccccc1O
InChIInChI=1S/C21H27N3O/c1-16-8-9-19(17(2)14-16)15-23-10-12-24(13-11-23)22-18(3)20-6-4-5-7-21(20)25/h4-9,14,25H,10-13,15H2,1-3H3/b22-18+
InChIKeyQEPZSICFJUOGJZ-RELWKKBWSA-N
XLogP3.55
TPSA39.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.55
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
4-{(E)-[(4-benzylpiperazin-1-yl)imino]methyl}phenol
CID 135576688
1-[3-(2-Hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 118726142
4-[2-Methyl-3-(3-methylphenyl)-3,4-dihydropyrazol-5-yl]phenol
CID 136233006
4-[2-Methyl-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]phenol
CID 136233007
2-[6-[Ethyl-[(2-methylphenyl)methyl]amino]hexyl]-6-(2-hydroxyphenyl)pyridazin-3-one
CID 168271089
2-(4-benzylpiperazin-1-yl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-N-methylacetamide
CID 135875952
Phenol, 2-(((4-((2,4,6-trimethylphenyl)methyl)-1-piperazinyl)imino)methyl)-, monomethanesulfonate (salt)
CID 135770198
Phenol, 2-(((3,4-dihydro-2(1H)-isoquinolinyl)imino)methyl)-
CID 135770281
4-{(1Z)-N-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethanimidoyl}phenol
CID 135426059
2-(((4-Benzyl-1-piperazinyl)imino)methyl)-4,6-diiodophenol
CID 135400253
2,4-Diiodo-6-(((4-(1-naphthylmethyl)-1-piperazinyl)imino)methyl)phenol
CID 135421205

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-C-methylcarbonimidoyl]phenol?
The IUPAC name of 2-[(E)-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-C-methylcarbonimidoyl]phenol (CID 135547321) is 2-[(E)-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-C-methylcarbonimidoyl]phenol.
What is the SMILES notation for 2-[(E)-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-C-methylcarbonimidoyl]phenol?
The canonical SMILES for 2-[(E)-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-C-methylcarbonimidoyl]phenol is C/C(=N\N1CCN(Cc2ccc(C)cc2C)CC1)c1ccccc1O.
What is the InChIKey of 2-[(E)-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-C-methylcarbonimidoyl]phenol?
The InChIKey is QEPZSICFJUOGJZ-RELWKKBWSA-N. The full InChI is InChI=1S/C21H27N3O/c1-16-8-9-19(17(2)14-16)15-23-10-12-24(13-11-23)22-18(3)20-6-4-5-7-21(20)25/h4-9,14,25H,10-13,15H2,1-3H3/b22-18+.
What are the key properties of 2-[(E)-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-C-methylcarbonimidoyl]phenol?
2-[(E)-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-C-methylcarbonimidoyl]phenol has a molecular weight of 337.47 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-C-methylcarbonimidoyl]phenol is sourced from PubChem (CID 135547321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).