1-(3,4-dimethoxyphenyl)-N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]methanamine

C21H25IN2O4 — CID 92658538

IUPAC1-(3,4-dimethoxyphenyl)-N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]methanamine
SMILESC=CCOc1c(I)cc(/C=N\NCc2ccc(OC)c(OC)c2)cc1OCC
InChIInChI=1S/C21H25IN2O4/c1-5-9-28-21-17(22)10-16(12-20(21)27-6-2)14-24-23-13-15-7-8-18(25-3)19(11-15)26-4/h5,7-8,10-12,14,23H,1,6,9,13H2,2-4H3/b24-14-
InChIKeyGVHVDABVUSVUAY-OYKKKHCWSA-N
MW496.35 g/mol
LogP4.40
Rot. Bonds11

About 1-(3,4-dimethoxyphenyl)-N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]methanamine

1-(3,4-dimethoxyphenyl)-N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]methanamine (PubChem CID 92658538) has the molecular formula C21H25IN2O4 and a molecular weight of 496.35 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]methanamine.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]methanamine
PubChem CID92658538
Molecular FormulaC21H25IN2O4
Molecular Weight496.35 g/mol
Exact Mass496.09
IUPAC Name1-(3,4-dimethoxyphenyl)-N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]methanamine
SMILESC=CCOc1c(I)cc(/C=N\NCc2ccc(OC)c(OC)c2)cc1OCC
InChIInChI=1S/C21H25IN2O4/c1-5-9-28-21-17(22)10-16(12-20(21)27-6-2)14-24-23-13-15-7-8-18(25-3)19(11-15)26-4/h5,7-8,10-12,14,23H,1,6,9,13H2,2-4H3/b24-14-
InChIKeyGVHVDABVUSVUAY-OYKKKHCWSA-N
XLogP4.40
TPSA61.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.35
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[(E)-(4-ethoxy-3,5-diiodophenyl)methylideneamino]methanamine
CID 133169319
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
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-[(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
CID 133169228
4-ethoxy-N-[(E)-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-3-methoxybenzamide
CID 126329471
N-[(E)-[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
CID 133169220
N-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
CID 99945077

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]methanamine?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]methanamine (CID 92658538) is 1-(3,4-dimethoxyphenyl)-N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]methanamine.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]methanamine?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]methanamine is C=CCOc1c(I)cc(/C=N\NCc2ccc(OC)c(OC)c2)cc1OCC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]methanamine?
The InChIKey is GVHVDABVUSVUAY-OYKKKHCWSA-N. The full InChI is InChI=1S/C21H25IN2O4/c1-5-9-28-21-17(22)10-16(12-20(21)27-6-2)14-24-23-13-15-7-8-18(25-3)19(11-15)26-4/h5,7-8,10-12,14,23H,1,6,9,13H2,2-4H3/b24-14-.
What are the key properties of 1-(3,4-dimethoxyphenyl)-N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]methanamine?
1-(3,4-dimethoxyphenyl)-N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]methanamine has a molecular weight of 496.35 g/mol, XLogP of 4.40, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]methanamine is sourced from PubChem (CID 92658538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).