3-chloro-N-[[2-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-morpholin-4-ylaniline

C25H25Cl2FN2O3 — CID 66540032

IUPAC3-chloro-N-[[2-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-morpholin-4-ylaniline
SMILESCOc1cc(CNc2ccc(N3CCOCC3)c(Cl)c2)c(Cl)cc1OCc1ccc(F)cc1
InChIInChI=1S/C25H25Cl2FN2O3/c1-31-24-12-18(21(26)14-25(24)33-16-17-2-4-19(28)5-3-17)15-29-20-6-7-23(22(27)13-20)30-8-10-32-11-9-30/h2-7,12-14,29H,8-11,15-16H2,1H3
InChIKeyVODAAVUECLTIKK-UHFFFAOYSA-N
MW491.39 g/mol
LogP6.17
Rot. Bonds8

About 3-chloro-N-[[2-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-morpholin-4-ylaniline

3-chloro-N-[[2-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-morpholin-4-ylaniline (PubChem CID 66540032) has the molecular formula C25H25Cl2FN2O3 and a molecular weight of 491.39 g/mol. Its IUPAC name is 3-chloro-N-[[2-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-morpholin-4-ylaniline.

Molecular Properties

Compound Name3-chloro-N-[[2-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-morpholin-4-ylaniline
PubChem CID66540032
Molecular FormulaC25H25Cl2FN2O3
Molecular Weight491.39 g/mol
Exact Mass490.12
IUPAC Name3-chloro-N-[[2-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-morpholin-4-ylaniline
SMILESCOc1cc(CNc2ccc(N3CCOCC3)c(Cl)c2)c(Cl)cc1OCc1ccc(F)cc1
InChIInChI=1S/C25H25Cl2FN2O3/c1-31-24-12-18(21(26)14-25(24)33-16-17-2-4-19(28)5-3-17)15-29-20-6-7-23(22(27)13-20)30-8-10-32-11-9-30/h2-7,12-14,29H,8-11,15-16H2,1H3
InChIKeyVODAAVUECLTIKK-UHFFFAOYSA-N
XLogP6.17
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.39
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloro-4-morpholin-4-ylaniline
CID 66542853
3-chloro-N-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]-4-morpholin-4-ylaniline
CID 66542123
methyl 5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-2-morpholin-4-ylbenzoate
CID 4727980
N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-morpholin-4-ylaniline
CID 66542557
4-chloro-N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]aniline
CID 66539636
N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-fluoroaniline
CID 66540256
N-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-4-methoxyaniline
CID 66542257
N-[[2-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-methylaniline
CID 66540113
N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-fluoroaniline
CID 66540399
N-[[2-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-2-amine
CID 66529446
4-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2,6-dichlorophenol
CID 66545022
2-chloro-4-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]benzoic acid
CID 66539639

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[2-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-morpholin-4-ylaniline?
The IUPAC name of 3-chloro-N-[[2-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-morpholin-4-ylaniline (CID 66540032) is 3-chloro-N-[[2-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-morpholin-4-ylaniline.
What is the SMILES notation for 3-chloro-N-[[2-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-morpholin-4-ylaniline?
The canonical SMILES for 3-chloro-N-[[2-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-morpholin-4-ylaniline is COc1cc(CNc2ccc(N3CCOCC3)c(Cl)c2)c(Cl)cc1OCc1ccc(F)cc1.
What is the InChIKey of 3-chloro-N-[[2-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-morpholin-4-ylaniline?
The InChIKey is VODAAVUECLTIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2FN2O3/c1-31-24-12-18(21(26)14-25(24)33-16-17-2-4-19(28)5-3-17)15-29-20-6-7-23(22(27)13-20)30-8-10-32-11-9-30/h2-7,12-14,29H,8-11,15-16H2,1H3.
What are the key properties of 3-chloro-N-[[2-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-morpholin-4-ylaniline?
3-chloro-N-[[2-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-morpholin-4-ylaniline has a molecular weight of 491.39 g/mol, XLogP of 6.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[2-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-morpholin-4-ylaniline is sourced from PubChem (CID 66540032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).