N-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-4-morpholin-4-ylaniline

C27H31ClN2O3 — CID 66540912

IUPACN-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-4-morpholin-4-ylaniline
SMILESCCOc1cc(CNc2ccc(N3CCOCC3)cc2)c(Cl)cc1OCc1ccccc1C
InChIInChI=1S/C27H31ClN2O3/c1-3-32-26-16-22(25(28)17-27(26)33-19-21-7-5-4-6-20(21)2)18-29-23-8-10-24(11-9-23)30-12-14-31-15-13-30/h4-11,16-17,29H,3,12-15,18-19H2,1-2H3
InChIKeyVKSOJIJOEWSZNA-UHFFFAOYSA-N
MW467.01 g/mol
LogP6.07
Rot. Bonds9

About N-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-4-morpholin-4-ylaniline

N-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-4-morpholin-4-ylaniline (PubChem CID 66540912) has the molecular formula C27H31ClN2O3 and a molecular weight of 467.01 g/mol. Its IUPAC name is N-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-4-morpholin-4-ylaniline.

Molecular Properties

Compound NameN-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-4-morpholin-4-ylaniline
PubChem CID66540912
Molecular FormulaC27H31ClN2O3
Molecular Weight467.01 g/mol
Exact Mass466.20
IUPAC NameN-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-4-morpholin-4-ylaniline
SMILESCCOc1cc(CNc2ccc(N3CCOCC3)cc2)c(Cl)cc1OCc1ccccc1C
InChIInChI=1S/C27H31ClN2O3/c1-3-32-26-16-22(25(28)17-27(26)33-19-21-7-5-4-6-20(21)2)18-29-23-8-10-24(11-9-23)30-12-14-31-15-13-30/h4-11,16-17,29H,3,12-15,18-19H2,1-2H3
InChIKeyVKSOJIJOEWSZNA-UHFFFAOYSA-N
XLogP6.07
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.01
LogP ≤ 56.07
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-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-morpholin-4-ylaniline
CID 66542557
N-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]-4-morpholin-4-ylaniline
CID 66542122
N-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-4-methylaniline
CID 66540779
N-[4-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]phenyl]acetamide
CID 66540513
N-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-4-morpholin-4-ylaniline
CID 66541145
3-chloro-N-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]-4-morpholin-4-ylaniline
CID 66542123
4-chloro-N-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]aniline
CID 66542531
N-[(2-chloro-4,5-diethoxyphenyl)methyl]aniline
CID 66541803
N-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-1H-1,2,4-triazol-5-amine
CID 66540911
N-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]butan-1-amine
CID 66531861
N-[3-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]phenyl]-3-methylbutanamide
CID 66540749
3-chloro-N-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-methoxyaniline
CID 66542482

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-4-morpholin-4-ylaniline?
The IUPAC name of N-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-4-morpholin-4-ylaniline (CID 66540912) is N-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-4-morpholin-4-ylaniline.
What is the SMILES notation for N-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-4-morpholin-4-ylaniline?
The canonical SMILES for N-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-4-morpholin-4-ylaniline is CCOc1cc(CNc2ccc(N3CCOCC3)cc2)c(Cl)cc1OCc1ccccc1C.
What is the InChIKey of N-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-4-morpholin-4-ylaniline?
The InChIKey is VKSOJIJOEWSZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN2O3/c1-3-32-26-16-22(25(28)17-27(26)33-19-21-7-5-4-6-20(21)2)18-29-23-8-10-24(11-9-23)30-12-14-31-15-13-30/h4-11,16-17,29H,3,12-15,18-19H2,1-2H3.
What are the key properties of N-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-4-morpholin-4-ylaniline?
N-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-4-morpholin-4-ylaniline has a molecular weight of 467.01 g/mol, XLogP of 6.07, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-4-morpholin-4-ylaniline is sourced from PubChem (CID 66540912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).