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

C25H24BrCl2FN2O3 — CID 66543495

IUPACN-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-chloro-4-morpholin-4-ylaniline
SMILESCOc1ccc(Br)c(CNc2ccc(N3CCOCC3)c(Cl)c2)c1OCc1c(F)cccc1Cl
InChIInChI=1S/C25H24BrCl2FN2O3/c1-32-24-8-6-19(26)17(25(24)34-15-18-20(27)3-2-4-22(18)29)14-30-16-5-7-23(21(28)13-16)31-9-11-33-12-10-31/h2-8,13,30H,9-12,14-15H2,1H3
InChIKeyGCDJCPFTJZFRDE-UHFFFAOYSA-N
MW570.29 g/mol
LogP6.93
Rot. Bonds8

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

N-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-chloro-4-morpholin-4-ylaniline (PubChem CID 66543495) has the molecular formula C25H24BrCl2FN2O3 and a molecular weight of 570.29 g/mol. Its IUPAC name is N-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-chloro-4-morpholin-4-ylaniline.

Molecular Properties

Compound NameN-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-chloro-4-morpholin-4-ylaniline
PubChem CID66543495
Molecular FormulaC25H24BrCl2FN2O3
Molecular Weight570.29 g/mol
Exact Mass568.03
IUPAC NameN-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-chloro-4-morpholin-4-ylaniline
SMILESCOc1ccc(Br)c(CNc2ccc(N3CCOCC3)c(Cl)c2)c1OCc1c(F)cccc1Cl
InChIInChI=1S/C25H24BrCl2FN2O3/c1-32-24-8-6-19(26)17(25(24)34-15-18-20(27)3-2-4-22(18)29)14-30-16-5-7-23(21(28)13-16)31-9-11-33-12-10-31/h2-8,13,30H,9-12,14-15H2,1H3
InChIKeyGCDJCPFTJZFRDE-UHFFFAOYSA-N
XLogP6.93
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.29
LogP ≤ 56.93
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
N-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-chloro-4-piperidin-1-ylaniline
CID 66544265
N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-3-chloro-4-piperidin-1-ylaniline
CID 66544365
N-[4-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]phenyl]acetamide
CID 66543586
N-[[6-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-morpholin-4-ylaniline
CID 66543864
N-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-4-morpholin-4-ylaniline
CID 66543268
N-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-2-amine
CID 66537107
N-[(6-bromo-2-ethoxy-3-methoxyphenyl)methyl]-4-morpholin-4-ylaniline
CID 66543514
N-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]cycloheptanamine
CID 66537056
N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloro-4-piperidin-1-ylaniline
CID 66543276
3-[(2-chloro-6-fluorophenyl)methoxy]-4-morpholin-4-ylaniline
CID 132591464
N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloro-4-fluoroaniline
CID 66542973

Frequently Asked Questions

What is the IUPAC name of N-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-chloro-4-morpholin-4-ylaniline?
The IUPAC name of N-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-chloro-4-morpholin-4-ylaniline (CID 66543495) is N-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-chloro-4-morpholin-4-ylaniline.
What is the SMILES notation for N-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-chloro-4-morpholin-4-ylaniline?
The canonical SMILES for N-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-chloro-4-morpholin-4-ylaniline is COc1ccc(Br)c(CNc2ccc(N3CCOCC3)c(Cl)c2)c1OCc1c(F)cccc1Cl.
What is the InChIKey of N-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-chloro-4-morpholin-4-ylaniline?
The InChIKey is GCDJCPFTJZFRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrCl2FN2O3/c1-32-24-8-6-19(26)17(25(24)34-15-18-20(27)3-2-4-22(18)29)14-30-16-5-7-23(21(28)13-16)31-9-11-33-12-10-31/h2-8,13,30H,9-12,14-15H2,1H3.
What are the key properties of N-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-chloro-4-morpholin-4-ylaniline?
N-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-chloro-4-morpholin-4-ylaniline has a molecular weight of 570.29 g/mol, XLogP of 6.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-chloro-4-morpholin-4-ylaniline is sourced from PubChem (CID 66543495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).