1-(3,4-dimethoxyphenyl)-N-[(E)-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]methanamine

C20H25IN2O4 — CID 133169189

IUPAC1-(3,4-dimethoxyphenyl)-N-[(E)-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]methanamine
SMILESCOc1ccc(CN/N=C/c2cc(I)c(OC(C)C)c(OC)c2)cc1OC
InChIInChI=1S/C20H25IN2O4/c1-13(2)27-20-16(21)8-15(10-19(20)26-5)12-23-22-11-14-6-7-17(24-3)18(9-14)25-4/h6-10,12-13,22H,11H2,1-5H3/b23-12+
InChIKeyRCWRGLGAIOAHTB-FSJBWODESA-N
MW484.33 g/mol
LogP4.23
Rot. Bonds9

About 1-(3,4-dimethoxyphenyl)-N-[(E)-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]methanamine

1-(3,4-dimethoxyphenyl)-N-[(E)-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]methanamine (PubChem CID 133169189) has the molecular formula C20H25IN2O4 and a molecular weight of 484.33 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-N-[(E)-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]methanamine.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-N-[(E)-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]methanamine
PubChem CID133169189
Molecular FormulaC20H25IN2O4
Molecular Weight484.33 g/mol
Exact Mass484.09
IUPAC Name1-(3,4-dimethoxyphenyl)-N-[(E)-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]methanamine
SMILESCOc1ccc(CN/N=C/c2cc(I)c(OC(C)C)c(OC)c2)cc1OC
InChIInChI=1S/C20H25IN2O4/c1-13(2)27-20-16(21)8-15(10-19(20)26-5)12-23-22-11-14-6-7-17(24-3)18(9-14)25-4/h6-10,12-13,22H,11H2,1-5H3/b23-12+
InChIKeyRCWRGLGAIOAHTB-FSJBWODESA-N
XLogP4.23
TPSA61.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.33
LogP ≤ 54.23
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': '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
1-(3,4-dimethoxyphenyl)-N-[(E)-(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]methanamine
CID 133169194
4-[(Z)-[(3,4-dimethoxyphenyl)methylhydrazinylidene]methyl]-2-iodo-6-methoxyphenol
CID 136727524
1-(3,4-dimethoxyphenyl)-N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]methanamine
CID 92658538
1-(3,4-dimethoxyphenyl)-N-[(Z)-(2-propan-2-yloxyphenyl)methylideneamino]methanamine
CID 92658396
N-[2-[2-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 4019616
1-(3,4-dimethoxyphenyl)-N-[(E)-(2-propan-2-yloxynaphthalen-1-yl)methylideneamino]methanamine
CID 133169004
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-[(E)-(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
CID 133169137
1-(3,4-dimethoxyphenyl)-N-[(Z)-(4-fluorophenyl)methylideneamino]methanamine
CID 92658261

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-N-[(E)-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]methanamine?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-N-[(E)-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]methanamine (CID 133169189) is 1-(3,4-dimethoxyphenyl)-N-[(E)-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]methanamine.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-N-[(E)-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]methanamine?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-N-[(E)-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]methanamine is COc1ccc(CN/N=C/c2cc(I)c(OC(C)C)c(OC)c2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-N-[(E)-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]methanamine?
The InChIKey is RCWRGLGAIOAHTB-FSJBWODESA-N. The full InChI is InChI=1S/C20H25IN2O4/c1-13(2)27-20-16(21)8-15(10-19(20)26-5)12-23-22-11-14-6-7-17(24-3)18(9-14)25-4/h6-10,12-13,22H,11H2,1-5H3/b23-12+.
What are the key properties of 1-(3,4-dimethoxyphenyl)-N-[(E)-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]methanamine?
1-(3,4-dimethoxyphenyl)-N-[(E)-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]methanamine has a molecular weight of 484.33 g/mol, XLogP of 4.23, 9 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-[(E)-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]methanamine is sourced from PubChem (CID 133169189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).