1-(3,4-dimethoxyphenyl)-N-[(E)-[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]methanamine

C25H26IN3O6 — CID 133171122

IUPAC1-(3,4-dimethoxyphenyl)-N-[(E)-[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]methanamine
SMILESCCOc1cc(/C=N/NCc2ccc(OC)c(OC)c2)cc(I)c1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H26IN3O6/c1-4-34-24-13-19(15-28-27-14-18-7-10-22(32-2)23(12-18)33-3)11-21(26)25(24)35-16-17-5-8-20(9-6-17)29(30)31/h5-13,15,27H,4,14,16H2,1-3H3/b28-15+
InChIKeyABNJAQQTYSMALY-RWPZCVJISA-N
MW591.40 g/mol
LogP5.32
Rot. Bonds12

About 1-(3,4-dimethoxyphenyl)-N-[(E)-[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]methanamine

1-(3,4-dimethoxyphenyl)-N-[(E)-[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]methanamine (PubChem CID 133171122) has the molecular formula C25H26IN3O6 and a molecular weight of 591.40 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-N-[(E)-[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]methanamine.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-N-[(E)-[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]methanamine
PubChem CID133171122
Molecular FormulaC25H26IN3O6
Molecular Weight591.40 g/mol
Exact Mass591.09
IUPAC Name1-(3,4-dimethoxyphenyl)-N-[(E)-[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]methanamine
SMILESCCOc1cc(/C=N/NCc2ccc(OC)c(OC)c2)cc(I)c1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H26IN3O6/c1-4-34-24-13-19(15-28-27-14-18-7-10-22(32-2)23(12-18)33-3)11-21(26)25(24)35-16-17-5-8-20(9-6-17)29(30)31/h5-13,15,27H,4,14,16H2,1-3H3/b28-15+
InChIKeyABNJAQQTYSMALY-RWPZCVJISA-N
XLogP5.32
TPSA104.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.40
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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
N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 17245653
3-ethoxy-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-methoxybenzamide
CID 126317074
1-(3,4-dimethoxyphenyl)-N-[(E)-(4-ethoxy-3,5-diiodophenyl)methylideneamino]methanamine
CID 133169319
1-(3,4-dimethoxyphenyl)-N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]methanamine
CID 92658538
N-[(Z)-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
CID 99945184
N-[(E)-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
CID 133171038
N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
CID 99945092
3-ethoxy-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-prop-2-enoxybenzamide
CID 126321478
4-ethoxy-N-[(Z)-[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 124537205
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-[(E)-[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]methanamine?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-N-[(E)-[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]methanamine (CID 133171122) is 1-(3,4-dimethoxyphenyl)-N-[(E)-[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]methanamine.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-N-[(E)-[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]methanamine?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-N-[(E)-[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]methanamine is CCOc1cc(/C=N/NCc2ccc(OC)c(OC)c2)cc(I)c1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-N-[(E)-[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]methanamine?
The InChIKey is ABNJAQQTYSMALY-RWPZCVJISA-N. The full InChI is InChI=1S/C25H26IN3O6/c1-4-34-24-13-19(15-28-27-14-18-7-10-22(32-2)23(12-18)33-3)11-21(26)25(24)35-16-17-5-8-20(9-6-17)29(30)31/h5-13,15,27H,4,14,16H2,1-3H3/b28-15+.
What are the key properties of 1-(3,4-dimethoxyphenyl)-N-[(E)-[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]methanamine?
1-(3,4-dimethoxyphenyl)-N-[(E)-[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]methanamine has a molecular weight of 591.40 g/mol, XLogP of 5.32, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-N-[(E)-[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]methanamine is sourced from PubChem (CID 133171122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).