4-[(Z)-N-anilino-C-(pyridin-2-ylmethyl)carbonimidoyl]-6-ethylbenzene-1,3-diol

C21H21N3O2 — CID 135519929

IUPAC4-[(Z)-N-anilino-C-(pyridin-2-ylmethyl)carbonimidoyl]-6-ethylbenzene-1,3-diol
SMILESCCc1cc(/C(Cc2ccccn2)=N\Nc2ccccc2)c(O)cc1O
InChIInChI=1S/C21H21N3O2/c1-2-15-12-18(21(26)14-20(15)25)19(13-17-10-6-7-11-22-17)24-23-16-8-4-3-5-9-16/h3-12,14,23,25-26H,2,13H2,1H3/b24-19-
InChIKeyNZNJDADVEFGWPH-CLCOLTQESA-N
MW347.42 g/mol
LogP4.11
Rot. Bonds6

About 4-[(Z)-N-anilino-C-(pyridin-2-ylmethyl)carbonimidoyl]-6-ethylbenzene-1,3-diol

4-[(Z)-N-anilino-C-(pyridin-2-ylmethyl)carbonimidoyl]-6-ethylbenzene-1,3-diol (PubChem CID 135519929) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 4-[(Z)-N-anilino-C-(pyridin-2-ylmethyl)carbonimidoyl]-6-ethylbenzene-1,3-diol.

Molecular Properties

Compound Name4-[(Z)-N-anilino-C-(pyridin-2-ylmethyl)carbonimidoyl]-6-ethylbenzene-1,3-diol
PubChem CID135519929
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name4-[(Z)-N-anilino-C-(pyridin-2-ylmethyl)carbonimidoyl]-6-ethylbenzene-1,3-diol
SMILESCCc1cc(/C(Cc2ccccn2)=N\Nc2ccccc2)c(O)cc1O
InChIInChI=1S/C21H21N3O2/c1-2-15-12-18(21(26)14-20(15)25)19(13-17-10-6-7-11-22-17)24-23-16-8-4-3-5-9-16/h3-12,14,23,25-26H,2,13H2,1H3/b24-19-
InChIKeyNZNJDADVEFGWPH-CLCOLTQESA-N
XLogP4.11
TPSA77.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2,4-Dihydroxybenzylidene)anabaseine
CID 135461178
US9682910, 4-(Pyridin-ylmethyl)benzene-1,3-diol (7)
CID 59152424
4-[(2-Methyl-quinolin-4-yl)-hydrazonomethyl]-benzene-1,3-diol
CID 135468585
4-[(Z)-N-anilino-C-(pyridin-2-ylmethyl)carbonimidoyl]benzene-1,3-diol
CID 135519892
4-[(E)-(Quinolin-8-ylhydrazinylidene)methyl]benzene-1,3-diol
CID 135446612
4-[(E)-2-(3-aminophenyl)ethenyl]-2-pyridin-2-ylphenol
CID 155528448
2-[[(1-Benzylpiperidin-4-yl)amino]methyl]-4-pyridin-2-ylphenol
CID 135971342
N'-hydroxy-3-[(E)-2-(4-hydroxy-3-pyridin-2-ylphenyl)ethenyl]benzenecarboximidamide
CID 155529262
2-Methyl-4-(2-quinolin-2-ylethanehydrazonoyl)benzene-1,3-diol
CID 135676074
4-[(E)-2-(4-aminophenyl)ethenyl]-2-pyridin-2-ylphenol
CID 155541996
2-Allyl-4-[(3-allyl-4-hydroxy-phenyl)-(2-pyridyl)methyl]phenol
CID 42634112
4-(1-Pyridin-2-ylethyl)benzene-1,3-diol
CID 68281600

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-N-anilino-C-(pyridin-2-ylmethyl)carbonimidoyl]-6-ethylbenzene-1,3-diol?
The IUPAC name of 4-[(Z)-N-anilino-C-(pyridin-2-ylmethyl)carbonimidoyl]-6-ethylbenzene-1,3-diol (CID 135519929) is 4-[(Z)-N-anilino-C-(pyridin-2-ylmethyl)carbonimidoyl]-6-ethylbenzene-1,3-diol.
What is the SMILES notation for 4-[(Z)-N-anilino-C-(pyridin-2-ylmethyl)carbonimidoyl]-6-ethylbenzene-1,3-diol?
The canonical SMILES for 4-[(Z)-N-anilino-C-(pyridin-2-ylmethyl)carbonimidoyl]-6-ethylbenzene-1,3-diol is CCc1cc(/C(Cc2ccccn2)=N\Nc2ccccc2)c(O)cc1O.
What is the InChIKey of 4-[(Z)-N-anilino-C-(pyridin-2-ylmethyl)carbonimidoyl]-6-ethylbenzene-1,3-diol?
The InChIKey is NZNJDADVEFGWPH-CLCOLTQESA-N. The full InChI is InChI=1S/C21H21N3O2/c1-2-15-12-18(21(26)14-20(15)25)19(13-17-10-6-7-11-22-17)24-23-16-8-4-3-5-9-16/h3-12,14,23,25-26H,2,13H2,1H3/b24-19-.
What are the key properties of 4-[(Z)-N-anilino-C-(pyridin-2-ylmethyl)carbonimidoyl]-6-ethylbenzene-1,3-diol?
4-[(Z)-N-anilino-C-(pyridin-2-ylmethyl)carbonimidoyl]-6-ethylbenzene-1,3-diol has a molecular weight of 347.42 g/mol, XLogP of 4.11, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-N-anilino-C-(pyridin-2-ylmethyl)carbonimidoyl]-6-ethylbenzene-1,3-diol is sourced from PubChem (CID 135519929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).