1-(3,4-dimethoxyphenyl)-N-[(E)-(4-ethoxy-3,5-diiodophenyl)methylideneamino]methanamine

C18H20I2N2O3 — CID 133169319

IUPAC1-(3,4-dimethoxyphenyl)-N-[(E)-(4-ethoxy-3,5-diiodophenyl)methylideneamino]methanamine
SMILESCCOc1c(I)cc(/C=N/NCc2ccc(OC)c(OC)c2)cc1I
InChIInChI=1S/C18H20I2N2O3/c1-4-25-18-14(19)7-13(8-15(18)20)11-22-21-10-12-5-6-16(23-2)17(9-12)24-3/h5-9,11,21H,4,10H2,1-3H3/b22-11+
InChIKeyRMALHEZMYIICIV-SSDVNMTOSA-N
MW566.18 g/mol
LogP4.44
Rot. Bonds8

About 1-(3,4-dimethoxyphenyl)-N-[(E)-(4-ethoxy-3,5-diiodophenyl)methylideneamino]methanamine

1-(3,4-dimethoxyphenyl)-N-[(E)-(4-ethoxy-3,5-diiodophenyl)methylideneamino]methanamine (PubChem CID 133169319) has the molecular formula C18H20I2N2O3 and a molecular weight of 566.18 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-N-[(E)-(4-ethoxy-3,5-diiodophenyl)methylideneamino]methanamine.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-N-[(E)-(4-ethoxy-3,5-diiodophenyl)methylideneamino]methanamine
PubChem CID133169319
Molecular FormulaC18H20I2N2O3
Molecular Weight566.18 g/mol
Exact Mass565.96
IUPAC Name1-(3,4-dimethoxyphenyl)-N-[(E)-(4-ethoxy-3,5-diiodophenyl)methylideneamino]methanamine
SMILESCCOc1c(I)cc(/C=N/NCc2ccc(OC)c(OC)c2)cc1I
InChIInChI=1S/C18H20I2N2O3/c1-4-25-18-14(19)7-13(8-15(18)20)11-22-21-10-12-5-6-16(23-2)17(9-12)24-3/h5-9,11,21H,4,10H2,1-3H3/b22-11+
InChIKeyRMALHEZMYIICIV-SSDVNMTOSA-N
XLogP4.44
TPSA52.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.18
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dimethoxyphenyl)-N-[(Z)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]methanamine
CID 92658176
1-(3,4-dimethoxyphenyl)-N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]methanamine
CID 92658538
1-(3,4-dimethoxyphenyl)-N-[(E)-(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]methanamine
CID 133169194
1-(3,4-dimethoxyphenyl)-N-[(E)-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]methanamine
CID 133169189
4-[(Z)-[(3,4-dimethoxyphenyl)methylhydrazinylidene]methyl]-2-iodo-6-methoxyphenol
CID 136727524
N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
CID 99945092
1-(3,4-dimethoxyphenyl)-N-[(E)-[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]methanamine
CID 133171122
N-[(Z)-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
CID 99945184
N-[(E)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 17245629
N-[(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
CID 133169228
1-(3,4-dimethoxyphenyl)-N-[(Z)-(4-fluorophenyl)methylideneamino]methanamine
CID 92658261
1-(3,4-dimethoxyphenyl)-N-[(Z)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]methanamine
CID 92658500

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-N-[(E)-(4-ethoxy-3,5-diiodophenyl)methylideneamino]methanamine?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-N-[(E)-(4-ethoxy-3,5-diiodophenyl)methylideneamino]methanamine (CID 133169319) is 1-(3,4-dimethoxyphenyl)-N-[(E)-(4-ethoxy-3,5-diiodophenyl)methylideneamino]methanamine.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-N-[(E)-(4-ethoxy-3,5-diiodophenyl)methylideneamino]methanamine?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-N-[(E)-(4-ethoxy-3,5-diiodophenyl)methylideneamino]methanamine is CCOc1c(I)cc(/C=N/NCc2ccc(OC)c(OC)c2)cc1I.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-N-[(E)-(4-ethoxy-3,5-diiodophenyl)methylideneamino]methanamine?
The InChIKey is RMALHEZMYIICIV-SSDVNMTOSA-N. The full InChI is InChI=1S/C18H20I2N2O3/c1-4-25-18-14(19)7-13(8-15(18)20)11-22-21-10-12-5-6-16(23-2)17(9-12)24-3/h5-9,11,21H,4,10H2,1-3H3/b22-11+.
What are the key properties of 1-(3,4-dimethoxyphenyl)-N-[(E)-(4-ethoxy-3,5-diiodophenyl)methylideneamino]methanamine?
1-(3,4-dimethoxyphenyl)-N-[(E)-(4-ethoxy-3,5-diiodophenyl)methylideneamino]methanamine has a molecular weight of 566.18 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-N-[(E)-(4-ethoxy-3,5-diiodophenyl)methylideneamino]methanamine is sourced from PubChem (CID 133169319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).