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

C20H21IN2O4 — CID 133169194

IUPAC1-(3,4-dimethoxyphenyl)-N-[(E)-(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]methanamine
SMILESC#CCOc1c(I)cc(/C=N/NCc2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C20H21IN2O4/c1-5-8-27-20-16(21)9-15(11-19(20)26-4)13-23-22-12-14-6-7-17(24-2)18(10-14)25-3/h1,6-7,9-11,13,22H,8,12H2,2-4H3/b23-13+
InChIKeyBYHHSXIGPPGZGW-YDZHTSKRSA-N
MW480.30 g/mol
LogP3.45
Rot. Bonds9

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

1-(3,4-dimethoxyphenyl)-N-[(E)-(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]methanamine (PubChem CID 133169194) has the molecular formula C20H21IN2O4 and a molecular weight of 480.30 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-N-[(E)-(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]methanamine.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-N-[(E)-(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]methanamine
PubChem CID133169194
Molecular FormulaC20H21IN2O4
Molecular Weight480.30 g/mol
Exact Mass480.05
IUPAC Name1-(3,4-dimethoxyphenyl)-N-[(E)-(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]methanamine
SMILESC#CCOc1c(I)cc(/C=N/NCc2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C20H21IN2O4/c1-5-8-27-20-16(21)9-15(11-19(20)26-4)13-23-22-12-14-6-7-17(24-2)18(10-14)25-3/h1,6-7,9-11,13,22H,8,12H2,2-4H3/b23-13+
InChIKeyBYHHSXIGPPGZGW-YDZHTSKRSA-N
XLogP3.45
TPSA61.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.30
LogP ≤ 53.45
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'}, {'alert_name': 'triple_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-propan-2-yloxyphenyl)methylideneamino]methanamine
CID 133169189
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
N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 29148451
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-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 29148265
4-fluoro-N-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]aniline
CID 126208745
methyl 2-[2-bromo-4-[(E)-[(3,4-dimethoxyphenyl)methylhydrazinylidene]methyl]-6-methoxyphenoxy]acetate
CID 133169184
N-[(Z)-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
CID 99945184

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-N-[(E)-(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]methanamine?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-N-[(E)-(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]methanamine (CID 133169194) is 1-(3,4-dimethoxyphenyl)-N-[(E)-(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]methanamine.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-N-[(E)-(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]methanamine?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-N-[(E)-(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]methanamine is C#CCOc1c(I)cc(/C=N/NCc2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-N-[(E)-(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]methanamine?
The InChIKey is BYHHSXIGPPGZGW-YDZHTSKRSA-N. The full InChI is InChI=1S/C20H21IN2O4/c1-5-8-27-20-16(21)9-15(11-19(20)26-4)13-23-22-12-14-6-7-17(24-2)18(10-14)25-3/h1,6-7,9-11,13,22H,8,12H2,2-4H3/b23-13+.
What are the key properties of 1-(3,4-dimethoxyphenyl)-N-[(E)-(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]methanamine?
1-(3,4-dimethoxyphenyl)-N-[(E)-(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]methanamine has a molecular weight of 480.30 g/mol, XLogP of 3.45, 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-prop-2-ynoxyphenyl)methylideneamino]methanamine is sourced from PubChem (CID 133169194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).