3-chloro-N-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-methoxyaniline

C23H22Cl3NO3 — CID 66542482

IUPAC3-chloro-N-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-methoxyaniline
SMILESCCOc1cc(CNc2ccc(OC)c(Cl)c2)c(Cl)cc1OCc1ccccc1Cl
InChIInChI=1S/C23H22Cl3NO3/c1-3-29-22-10-16(13-27-17-8-9-21(28-2)20(26)11-17)19(25)12-23(22)30-14-15-6-4-5-7-18(15)24/h4-12,27H,3,13-14H2,1-2H3
InChIKeyYGBLSBCYNSINEE-UHFFFAOYSA-N
MW466.79 g/mol
LogP7.25
Rot. Bonds9

About 3-chloro-N-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-methoxyaniline

3-chloro-N-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-methoxyaniline (PubChem CID 66542482) has the molecular formula C23H22Cl3NO3 and a molecular weight of 466.79 g/mol. Its IUPAC name is 3-chloro-N-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-methoxyaniline.

Molecular Properties

Compound Name3-chloro-N-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-methoxyaniline
PubChem CID66542482
Molecular FormulaC23H22Cl3NO3
Molecular Weight466.79 g/mol
Exact Mass465.07
IUPAC Name3-chloro-N-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-methoxyaniline
SMILESCCOc1cc(CNc2ccc(OC)c(Cl)c2)c(Cl)cc1OCc1ccccc1Cl
InChIInChI=1S/C23H22Cl3NO3/c1-3-29-22-10-16(13-27-17-8-9-21(28-2)20(26)11-17)19(25)12-23(22)30-14-15-6-4-5-7-18(15)24/h4-12,27H,3,13-14H2,1-2H3
InChIKeyYGBLSBCYNSINEE-UHFFFAOYSA-N
XLogP7.25
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.79
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-methoxyaniline
CID 66542093
3-chloro-N-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-4-fluoroaniline
CID 66541958
N-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-4-methylaniline
CID 66540779
4-chloro-N-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]aniline
CID 66542531
N-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3-chloro-4-methoxyaniline
CID 66545038
N-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-methoxyethanamine
CID 66531260
N-[(2-chloro-4,5-diethoxyphenyl)methyl]aniline
CID 66541803
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-methylaniline
CID 66542051
N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-chloro-4-methoxyaniline
CID 66541237
3-chloro-N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-fluoroaniline
CID 66540683
4-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-2-chlorobenzoic acid
CID 66542133
4-bromo-N-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]aniline
CID 66541758

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-methoxyaniline?
The IUPAC name of 3-chloro-N-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-methoxyaniline (CID 66542482) is 3-chloro-N-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-methoxyaniline.
What is the SMILES notation for 3-chloro-N-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-methoxyaniline?
The canonical SMILES for 3-chloro-N-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-methoxyaniline is CCOc1cc(CNc2ccc(OC)c(Cl)c2)c(Cl)cc1OCc1ccccc1Cl.
What is the InChIKey of 3-chloro-N-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-methoxyaniline?
The InChIKey is YGBLSBCYNSINEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl3NO3/c1-3-29-22-10-16(13-27-17-8-9-21(28-2)20(26)11-17)19(25)12-23(22)30-14-15-6-4-5-7-18(15)24/h4-12,27H,3,13-14H2,1-2H3.
What are the key properties of 3-chloro-N-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-methoxyaniline?
3-chloro-N-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-methoxyaniline has a molecular weight of 466.79 g/mol, XLogP of 7.25, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-methoxyaniline is sourced from PubChem (CID 66542482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).