N-[(3,4-diethoxy-5-iodophenyl)methyl]-4-methoxyaniline

C18H22INO3 — CID 126119618

IUPACN-[(3,4-diethoxy-5-iodophenyl)methyl]-4-methoxyaniline
SMILESCCOc1cc(CNc2ccc(OC)cc2)cc(I)c1OCC
InChIInChI=1S/C18H22INO3/c1-4-22-17-11-13(10-16(19)18(17)23-5-2)12-20-14-6-8-15(21-3)9-7-14/h6-11,20H,4-5,12H2,1-3H3
InChIKeyHJFORPKUKLVKNU-UHFFFAOYSA-N
MW427.28 g/mol
LogP4.71
Rot. Bonds8

About N-[(3,4-diethoxy-5-iodophenyl)methyl]-4-methoxyaniline

N-[(3,4-diethoxy-5-iodophenyl)methyl]-4-methoxyaniline (PubChem CID 126119618) has the molecular formula C18H22INO3 and a molecular weight of 427.28 g/mol. Its IUPAC name is N-[(3,4-diethoxy-5-iodophenyl)methyl]-4-methoxyaniline.

Molecular Properties

Compound NameN-[(3,4-diethoxy-5-iodophenyl)methyl]-4-methoxyaniline
PubChem CID126119618
Molecular FormulaC18H22INO3
Molecular Weight427.28 g/mol
Exact Mass427.06
IUPAC NameN-[(3,4-diethoxy-5-iodophenyl)methyl]-4-methoxyaniline
SMILESCCOc1cc(CNc2ccc(OC)cc2)cc(I)c1OCC
InChIInChI=1S/C18H22INO3/c1-4-22-17-11-13(10-16(19)18(17)23-5-2)12-20-14-6-8-15(21-3)9-7-14/h6-11,20H,4-5,12H2,1-3H3
InChIKeyHJFORPKUKLVKNU-UHFFFAOYSA-N
XLogP4.71
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.28
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methyl]-4-methoxyaniline
CID 126128629
4-chloro-N-[(4-ethoxy-3-iodo-5-methoxyphenyl)methyl]aniline
CID 126183519
4-ethoxy-N-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methyl]aniline
CID 126128745
N-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methyl]-4-phenoxyaniline
CID 126128627
4-ethoxy-N-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]aniline
CID 126116262
N-[(3-ethoxy-5-iodo-4-propoxyphenyl)methyl]-4-fluoroaniline
CID 126207922
N-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-4-phenoxyaniline
CID 126122837
N-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-ethylaniline
CID 126124383
N-[[4-[(3-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-4-methoxyaniline
CID 126119117
N-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methyl]aniline
CID 3501164
N-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methyl]aniline
CID 126127038
N-[(3,4-diethoxy-5-iodophenyl)methyl]ethanamine
CID 2213024

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-diethoxy-5-iodophenyl)methyl]-4-methoxyaniline?
The IUPAC name of N-[(3,4-diethoxy-5-iodophenyl)methyl]-4-methoxyaniline (CID 126119618) is N-[(3,4-diethoxy-5-iodophenyl)methyl]-4-methoxyaniline.
What is the SMILES notation for N-[(3,4-diethoxy-5-iodophenyl)methyl]-4-methoxyaniline?
The canonical SMILES for N-[(3,4-diethoxy-5-iodophenyl)methyl]-4-methoxyaniline is CCOc1cc(CNc2ccc(OC)cc2)cc(I)c1OCC.
What is the InChIKey of N-[(3,4-diethoxy-5-iodophenyl)methyl]-4-methoxyaniline?
The InChIKey is HJFORPKUKLVKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22INO3/c1-4-22-17-11-13(10-16(19)18(17)23-5-2)12-20-14-6-8-15(21-3)9-7-14/h6-11,20H,4-5,12H2,1-3H3.
What are the key properties of N-[(3,4-diethoxy-5-iodophenyl)methyl]-4-methoxyaniline?
N-[(3,4-diethoxy-5-iodophenyl)methyl]-4-methoxyaniline has a molecular weight of 427.28 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-diethoxy-5-iodophenyl)methyl]-4-methoxyaniline is sourced from PubChem (CID 126119618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).