N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloro-4-morpholin-4-ylaniline

C25H24BrCl3N2O3 — CID 66542853

IUPACN-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloro-4-morpholin-4-ylaniline
SMILESCOc1cc(CNc2ccc(N3CCOCC3)c(Cl)c2)c(Br)cc1OCc1c(Cl)cccc1Cl
InChIInChI=1S/C25H24BrCl3N2O3/c1-32-24-11-16(19(26)13-25(24)34-15-18-20(27)3-2-4-21(18)28)14-30-17-5-6-23(22(29)12-17)31-7-9-33-10-8-31/h2-6,11-13,30H,7-10,14-15H2,1H3
InChIKeyHTFMDZJRDMRMBZ-UHFFFAOYSA-N
MW586.74 g/mol
LogP7.45
Rot. Bonds8

About N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloro-4-morpholin-4-ylaniline

N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloro-4-morpholin-4-ylaniline (PubChem CID 66542853) has the molecular formula C25H24BrCl3N2O3 and a molecular weight of 586.74 g/mol. Its IUPAC name is N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloro-4-morpholin-4-ylaniline.

Molecular Properties

Compound NameN-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloro-4-morpholin-4-ylaniline
PubChem CID66542853
Molecular FormulaC25H24BrCl3N2O3
Molecular Weight586.74 g/mol
Exact Mass584.00
IUPAC NameN-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloro-4-morpholin-4-ylaniline
SMILESCOc1cc(CNc2ccc(N3CCOCC3)c(Cl)c2)c(Br)cc1OCc1c(Cl)cccc1Cl
InChIInChI=1S/C25H24BrCl3N2O3/c1-32-24-11-16(19(26)13-25(24)34-15-18-20(27)3-2-4-21(18)28)14-30-17-5-6-23(22(29)12-17)31-7-9-33-10-8-31/h2-6,11-13,30H,7-10,14-15H2,1H3
InChIKeyHTFMDZJRDMRMBZ-UHFFFAOYSA-N
XLogP7.45
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.74
LogP ≤ 57.45
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-piperidin-1-ylaniline
CID 66543276
N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-chloro-4-piperidin-1-ylaniline
CID 66541050
N-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-chloro-4-morpholin-4-ylaniline
CID 66543495
3-chloro-N-[[2-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-morpholin-4-ylaniline
CID 66540032
N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-morpholin-4-ylpropan-1-amine
CID 66538131
N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dichloroaniline
CID 66542887
N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-3-chloro-4-morpholin-4-ylaniline
CID 66544727
N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloro-4-fluoroaniline
CID 66542973
N-[4-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]phenyl]-2-methylpropanamide
CID 66543005
N-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3-chloro-4-methylaniline
CID 66543232
3-chloro-N-[(2-chlorophenyl)methyl]-4-morpholin-4-ylaniline
CID 18778325
2-[5-bromo-4-[(3-chloro-4-piperidin-1-ylanilino)methyl]-2-methoxyphenoxy]-N-tert-butylacetamide
CID 66544641

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloro-4-morpholin-4-ylaniline?
The IUPAC name of N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloro-4-morpholin-4-ylaniline (CID 66542853) is N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloro-4-morpholin-4-ylaniline.
What is the SMILES notation for N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloro-4-morpholin-4-ylaniline?
The canonical SMILES for N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloro-4-morpholin-4-ylaniline is COc1cc(CNc2ccc(N3CCOCC3)c(Cl)c2)c(Br)cc1OCc1c(Cl)cccc1Cl.
What is the InChIKey of N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloro-4-morpholin-4-ylaniline?
The InChIKey is HTFMDZJRDMRMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrCl3N2O3/c1-32-24-11-16(19(26)13-25(24)34-15-18-20(27)3-2-4-21(18)28)14-30-17-5-6-23(22(29)12-17)31-7-9-33-10-8-31/h2-6,11-13,30H,7-10,14-15H2,1H3.
What are the key properties of N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloro-4-morpholin-4-ylaniline?
N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloro-4-morpholin-4-ylaniline has a molecular weight of 586.74 g/mol, XLogP of 7.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloro-4-morpholin-4-ylaniline is sourced from PubChem (CID 66542853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).