N-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline

C22H21IN2O4 — CID 126119182

IUPACN-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline
SMILESCCOc1cc(CNc2ccccc2)cc(I)c1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H21IN2O4/c1-2-28-21-13-17(14-24-18-6-4-3-5-7-18)12-20(23)22(21)29-15-16-8-10-19(11-9-16)25(26)27/h3-13,24H,2,14-15H2,1H3
InChIKeyDMAWVQDIAHNFMH-UHFFFAOYSA-N
MW504.32 g/mol
LogP5.79
Rot. Bonds9

About N-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline

N-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline (PubChem CID 126119182) has the molecular formula C22H21IN2O4 and a molecular weight of 504.32 g/mol. Its IUPAC name is N-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline.

Molecular Properties

Compound NameN-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline
PubChem CID126119182
Molecular FormulaC22H21IN2O4
Molecular Weight504.32 g/mol
Exact Mass504.05
IUPAC NameN-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline
SMILESCCOc1cc(CNc2ccccc2)cc(I)c1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H21IN2O4/c1-2-28-21-13-17(14-24-18-6-4-3-5-7-18)12-20(23)22(21)29-15-16-8-10-19(11-9-16)25(26)27/h3-13,24H,2,14-15H2,1H3
InChIKeyDMAWVQDIAHNFMH-UHFFFAOYSA-N
XLogP5.79
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.32
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

N-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methyl]aniline
CID 126127038
N-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]aniline
CID 126122095
N-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methyl]-4-phenoxyaniline
CID 126128627
N-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline
CID 126122993
N-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-methoxyaniline
CID 126123595
N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]aniline
CID 126125775
N-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-ethylaniline
CID 126124383
N-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methyl]aniline
CID 3501164
4-ethoxy-N-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methyl]aniline
CID 126128745
1-(3,4-dimethoxyphenyl)-N-[(E)-[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]methanamine
CID 133171122
N-[[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline
CID 126121029
N-[[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline
CID 126119651

Frequently Asked Questions

What is the IUPAC name of N-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline?
The IUPAC name of N-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline (CID 126119182) is N-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline.
What is the SMILES notation for N-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline?
The canonical SMILES for N-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline is CCOc1cc(CNc2ccccc2)cc(I)c1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline?
The InChIKey is DMAWVQDIAHNFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21IN2O4/c1-2-28-21-13-17(14-24-18-6-4-3-5-7-18)12-20(23)22(21)29-15-16-8-10-19(11-9-16)25(26)27/h3-13,24H,2,14-15H2,1H3.
What are the key properties of N-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline?
N-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline has a molecular weight of 504.32 g/mol, XLogP of 5.79, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline is sourced from PubChem (CID 126119182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).