N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloro-4-piperidin-1-ylaniline

C26H26BrCl3N2O2 — CID 66543276

IUPACN-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloro-4-piperidin-1-ylaniline
SMILESCOc1cc(CNc2ccc(N3CCCCC3)c(Cl)c2)c(Br)cc1OCc1c(Cl)cccc1Cl
InChIInChI=1S/C26H26BrCl3N2O2/c1-33-25-12-17(20(27)14-26(25)34-16-19-21(28)6-5-7-22(19)29)15-31-18-8-9-24(23(30)13-18)32-10-3-2-4-11-32/h5-9,12-14,31H,2-4,10-11,15-16H2,1H3
InChIKeyLPRZWXVSWCVLEW-UHFFFAOYSA-N
MW584.77 g/mol
LogP8.60
Rot. Bonds8

About N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloro-4-piperidin-1-ylaniline

N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloro-4-piperidin-1-ylaniline (PubChem CID 66543276) has the molecular formula C26H26BrCl3N2O2 and a molecular weight of 584.77 g/mol. Its IUPAC name is N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloro-4-piperidin-1-ylaniline.

Molecular Properties

Compound NameN-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloro-4-piperidin-1-ylaniline
PubChem CID66543276
Molecular FormulaC26H26BrCl3N2O2
Molecular Weight584.77 g/mol
Exact Mass582.02
IUPAC NameN-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloro-4-piperidin-1-ylaniline
SMILESCOc1cc(CNc2ccc(N3CCCCC3)c(Cl)c2)c(Br)cc1OCc1c(Cl)cccc1Cl
InChIInChI=1S/C26H26BrCl3N2O2/c1-33-25-12-17(20(27)14-26(25)34-16-19-21(28)6-5-7-22(19)29)15-31-18-8-9-24(23(30)13-18)32-10-3-2-4-11-32/h5-9,12-14,31H,2-4,10-11,15-16H2,1H3
InChIKeyLPRZWXVSWCVLEW-UHFFFAOYSA-N
XLogP8.60
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.77
LogP ≤ 58.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-ethoxyphenyl]methyl]-3-chloro-4-piperidin-1-ylaniline
CID 66541050
N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloro-4-morpholin-4-ylaniline
CID 66542853
2-[5-bromo-4-[(3-chloro-4-piperidin-1-ylanilino)methyl]-2-methoxyphenoxy]-N-tert-butylacetamide
CID 66544641
N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dichloroaniline
CID 66542887
N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloro-4-fluoroaniline
CID 66542973
N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-3-chloro-4-piperidin-1-ylaniline
CID 66544365
N-[4-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]phenyl]-2-methylpropanamide
CID 66543005
N-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-chloro-4-piperidin-1-ylaniline
CID 66544265
N-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3-chloro-4-methylaniline
CID 66543232
N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,4-dichloroaniline
CID 66543369
N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-methoxyaniline
CID 66540309
N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-methyltetrazol-5-amine
CID 66543193

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloro-4-piperidin-1-ylaniline?
The IUPAC name of N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloro-4-piperidin-1-ylaniline (CID 66543276) is N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloro-4-piperidin-1-ylaniline.
What is the SMILES notation for N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloro-4-piperidin-1-ylaniline?
The canonical SMILES for N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloro-4-piperidin-1-ylaniline is COc1cc(CNc2ccc(N3CCCCC3)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-piperidin-1-ylaniline?
The InChIKey is LPRZWXVSWCVLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrCl3N2O2/c1-33-25-12-17(20(27)14-26(25)34-16-19-21(28)6-5-7-22(19)29)15-31-18-8-9-24(23(30)13-18)32-10-3-2-4-11-32/h5-9,12-14,31H,2-4,10-11,15-16H2,1H3.
What are the key properties of N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloro-4-piperidin-1-ylaniline?
N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloro-4-piperidin-1-ylaniline has a molecular weight of 584.77 g/mol, XLogP of 8.60, 8 rotatable bonds, 1 hydrogen bond donors, and 4 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-piperidin-1-ylaniline is sourced from PubChem (CID 66543276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).