4-[(E)-2-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]ethenyl]-N,N-dimethyl-2-methyliodanuidylaniline

C23H31INO3- — CID 158958056

IUPAC4-[(E)-2-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]ethenyl]-N,N-dimethyl-2-methyliodanuidylaniline
SMILESCCOCCOCCOc1ccc(/C=C/c2ccc(N(C)C)c([I-]C)c2)cc1
InChIInChI=1S/C23H31INO3/c1-5-26-14-15-27-16-17-28-21-11-8-19(9-12-21)6-7-20-10-13-23(25(3)4)22(18-20)24-2/h6-13,18H,5,14-17H2,1-4H3/q-1/b7-6+
InChIKeyMLFRKFWHRGWARQ-VOTSOKGWSA-N
MW496.41 g/mol
LogP1.24
Rot. Bonds12

About 4-[(E)-2-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]ethenyl]-N,N-dimethyl-2-methyliodanuidylaniline

4-[(E)-2-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]ethenyl]-N,N-dimethyl-2-methyliodanuidylaniline (PubChem CID 158958056) has the molecular formula C23H31INO3- and a molecular weight of 496.41 g/mol. Its IUPAC name is 4-[(E)-2-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]ethenyl]-N,N-dimethyl-2-methyliodanuidylaniline.

Molecular Properties

Compound Name4-[(E)-2-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]ethenyl]-N,N-dimethyl-2-methyliodanuidylaniline
PubChem CID158958056
Molecular FormulaC23H31INO3-
Molecular Weight496.41 g/mol
Exact Mass496.14
IUPAC Name4-[(E)-2-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]ethenyl]-N,N-dimethyl-2-methyliodanuidylaniline
SMILESCCOCCOCCOc1ccc(/C=C/c2ccc(N(C)C)c([I-]C)c2)cc1
InChIInChI=1S/C23H31INO3/c1-5-26-14-15-27-16-17-28-21-11-8-19(9-12-21)6-7-20-10-13-23(25(3)4)22(18-20)24-2/h6-13,18H,5,14-17H2,1-4H3/q-1/b7-6+
InChIKeyMLFRKFWHRGWARQ-VOTSOKGWSA-N
XLogP1.24
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.41
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

1-(2-ethoxyethoxy)-4-[(E)-2-[4-(2-ethoxyethoxy)phenyl]ethenyl]benzene
CID 134394196
4-[(E)-2-[4-[2-[2-[4-[(E)-2-(4-aminophenyl)ethenyl]phenoxy]ethoxy]ethoxy]phenyl]ethenyl]aniline
CID 154936794
2-ethenyl-6-(2-ethoxyethoxy)naphthalene
CID 68832000
4-[2-(4-ethoxyphenyl)ethenyl]-N,N-dimethylaniline
CID 67837040
4-[(E)-2-[4-[2-[2-[2-[2-[2-[4-[(E)-2-pyridin-4-ylethenyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]ethenyl]pyridine
CID 102398908
4-[4-(2-ethoxyethoxy)phenyl]benzaldehyde
CID 145127108
1-(2-ethoxyethyl)-4-[2-[2-[4-(2-ethoxyethyl)phenoxy]ethoxy]ethoxy]benzene
CID 70366041
4-(2-ethoxyethoxy)aniline
CID 16641299
1,3-bis[2-(2-ethoxyethoxy)ethoxy]benzene
CID 118036057
4-(2-ethoxyethoxy)-N-ethylaniline
CID 54801151
[4-[2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]ethenyl]phenyl]-methylcarbamic acid
CID 141149139
ethyl 3-[4-[(E)-2-[4-(3-ethoxy-3-oxopropoxy)phenyl]ethenyl]phenoxy]propanoate
CID 12559678

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]ethenyl]-N,N-dimethyl-2-methyliodanuidylaniline?
The IUPAC name of 4-[(E)-2-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]ethenyl]-N,N-dimethyl-2-methyliodanuidylaniline (CID 158958056) is 4-[(E)-2-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]ethenyl]-N,N-dimethyl-2-methyliodanuidylaniline.
What is the SMILES notation for 4-[(E)-2-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]ethenyl]-N,N-dimethyl-2-methyliodanuidylaniline?
The canonical SMILES for 4-[(E)-2-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]ethenyl]-N,N-dimethyl-2-methyliodanuidylaniline is CCOCCOCCOc1ccc(/C=C/c2ccc(N(C)C)c([I-]C)c2)cc1.
What is the InChIKey of 4-[(E)-2-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]ethenyl]-N,N-dimethyl-2-methyliodanuidylaniline?
The InChIKey is MLFRKFWHRGWARQ-VOTSOKGWSA-N. The full InChI is InChI=1S/C23H31INO3/c1-5-26-14-15-27-16-17-28-21-11-8-19(9-12-21)6-7-20-10-13-23(25(3)4)22(18-20)24-2/h6-13,18H,5,14-17H2,1-4H3/q-1/b7-6+.
What are the key properties of 4-[(E)-2-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]ethenyl]-N,N-dimethyl-2-methyliodanuidylaniline?
4-[(E)-2-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]ethenyl]-N,N-dimethyl-2-methyliodanuidylaniline has a molecular weight of 496.41 g/mol, XLogP of 1.24, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]ethenyl]-N,N-dimethyl-2-methyliodanuidylaniline is sourced from PubChem (CID 158958056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).