4-[N-[2-[(3,4-dimethoxyphenyl)methylideneamino]ethyl]-C-methylcarbonimidoyl]benzene-1,3-diol

C19H22N2O4 — CID 137185613

IUPAC4-[N-[2-[(3,4-dimethoxyphenyl)methylideneamino]ethyl]-C-methylcarbonimidoyl]benzene-1,3-diol
SMILESCOc1ccc(/C=N/CC/N=C(\C)c2ccc(O)cc2O)cc1OC
InChIInChI=1S/C19H22N2O4/c1-13(16-6-5-15(22)11-17(16)23)21-9-8-20-12-14-4-7-18(24-2)19(10-14)25-3/h4-7,10-12,22-23H,8-9H2,1-3H3/b20-12+,21-13+
InChIKeyPBTPEPKUNPAOND-ZIOPAAQOSA-N
MW342.40 g/mol
LogP3.04
Rot. Bonds7

About 4-[N-[2-[(3,4-dimethoxyphenyl)methylideneamino]ethyl]-C-methylcarbonimidoyl]benzene-1,3-diol

4-[N-[2-[(3,4-dimethoxyphenyl)methylideneamino]ethyl]-C-methylcarbonimidoyl]benzene-1,3-diol (PubChem CID 137185613) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is 4-[N-[2-[(3,4-dimethoxyphenyl)methylideneamino]ethyl]-C-methylcarbonimidoyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[N-[2-[(3,4-dimethoxyphenyl)methylideneamino]ethyl]-C-methylcarbonimidoyl]benzene-1,3-diol
PubChem CID137185613
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Name4-[N-[2-[(3,4-dimethoxyphenyl)methylideneamino]ethyl]-C-methylcarbonimidoyl]benzene-1,3-diol
SMILESCOc1ccc(/C=N/CC/N=C(\C)c2ccc(O)cc2O)cc1OC
InChIInChI=1S/C19H22N2O4/c1-13(16-6-5-15(22)11-17(16)23)21-9-8-20-12-14-4-7-18(24-2)19(10-14)25-3/h4-7,10-12,22-23H,8-9H2,1-3H3/b20-12+,21-13+
InChIKeyPBTPEPKUNPAOND-ZIOPAAQOSA-N
XLogP3.04
TPSA83.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[6-[(4-hydroxy-3-methoxyphenyl)methylideneamino]hexyliminomethyl]-2-methoxyphenol
CID 136828234
2-[(3,4-dimethoxyphenyl)methylideneamino]ethanesulfonic acid
CID 170554767
1-(3,4-dimethoxyphenyl)-N-octadecylmethanimine
CID 3094006
3-[(3,4-dimethoxyphenyl)methylideneamino]-N-methylpropan-1-amine
CID 70090398
potassium 2-[(3,4-dimethoxyphenyl)methylideneamino]ethanesulfonate
CID 170554766
4-[(1E,3E)-4-(3,4-dimethoxyphenyl)buta-1,3-dienyl]-2-methoxyphenol
CID 87643823
4-[[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]iminomethyl]phenol
CID 135504152
4-[(Z)-2-(4-hydroxyphenyl)ethenyl]-2-methoxyphenol
CID 10377070
[4-[(E)-[(2,4-dihydroxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 51060901
2,4-dihydroxy-N-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]benzamide
CID 4230907
(Z)-1-(3,4-dimethoxyphenyl)-N-methoxymethanimine
CID 5375403
(E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one
CID 101389941

Frequently Asked Questions

What is the IUPAC name of 4-[N-[2-[(3,4-dimethoxyphenyl)methylideneamino]ethyl]-C-methylcarbonimidoyl]benzene-1,3-diol?
The IUPAC name of 4-[N-[2-[(3,4-dimethoxyphenyl)methylideneamino]ethyl]-C-methylcarbonimidoyl]benzene-1,3-diol (CID 137185613) is 4-[N-[2-[(3,4-dimethoxyphenyl)methylideneamino]ethyl]-C-methylcarbonimidoyl]benzene-1,3-diol.
What is the SMILES notation for 4-[N-[2-[(3,4-dimethoxyphenyl)methylideneamino]ethyl]-C-methylcarbonimidoyl]benzene-1,3-diol?
The canonical SMILES for 4-[N-[2-[(3,4-dimethoxyphenyl)methylideneamino]ethyl]-C-methylcarbonimidoyl]benzene-1,3-diol is COc1ccc(/C=N/CC/N=C(\C)c2ccc(O)cc2O)cc1OC.
What is the InChIKey of 4-[N-[2-[(3,4-dimethoxyphenyl)methylideneamino]ethyl]-C-methylcarbonimidoyl]benzene-1,3-diol?
The InChIKey is PBTPEPKUNPAOND-ZIOPAAQOSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-13(16-6-5-15(22)11-17(16)23)21-9-8-20-12-14-4-7-18(24-2)19(10-14)25-3/h4-7,10-12,22-23H,8-9H2,1-3H3/b20-12+,21-13+.
What are the key properties of 4-[N-[2-[(3,4-dimethoxyphenyl)methylideneamino]ethyl]-C-methylcarbonimidoyl]benzene-1,3-diol?
4-[N-[2-[(3,4-dimethoxyphenyl)methylideneamino]ethyl]-C-methylcarbonimidoyl]benzene-1,3-diol has a molecular weight of 342.40 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-[2-[(3,4-dimethoxyphenyl)methylideneamino]ethyl]-C-methylcarbonimidoyl]benzene-1,3-diol is sourced from PubChem (CID 137185613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).