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

C26H27BrCl2N2O2 — CID 66544265

IUPACN-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-chloro-4-piperidin-1-ylaniline
SMILESCOc1ccc(Br)c(CNc2ccc(N3CCCCC3)c(Cl)c2)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C26H27BrCl2N2O2/c1-32-25-12-10-22(27)21(26(25)33-17-18-5-7-19(28)8-6-18)16-30-20-9-11-24(23(29)15-20)31-13-3-2-4-14-31/h5-12,15,30H,2-4,13-14,16-17H2,1H3
InChIKeyUNRVILBUGLLIEQ-UHFFFAOYSA-N
MW550.32 g/mol
LogP7.95
Rot. Bonds8

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

N-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-chloro-4-piperidin-1-ylaniline (PubChem CID 66544265) has the molecular formula C26H27BrCl2N2O2 and a molecular weight of 550.32 g/mol. Its IUPAC name is N-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-chloro-4-piperidin-1-ylaniline.

Molecular Properties

Compound NameN-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-chloro-4-piperidin-1-ylaniline
PubChem CID66544265
Molecular FormulaC26H27BrCl2N2O2
Molecular Weight550.32 g/mol
Exact Mass548.06
IUPAC NameN-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-chloro-4-piperidin-1-ylaniline
SMILESCOc1ccc(Br)c(CNc2ccc(N3CCCCC3)c(Cl)c2)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C26H27BrCl2N2O2/c1-32-25-12-10-22(27)21(26(25)33-17-18-5-7-19(28)8-6-18)16-30-20-9-11-24(23(29)15-20)31-13-3-2-4-14-31/h5-12,15,30H,2-4,13-14,16-17H2,1H3
InChIKeyUNRVILBUGLLIEQ-UHFFFAOYSA-N
XLogP7.95
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.32
LogP ≤ 57.95
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-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-3-chloro-4-piperidin-1-ylaniline
CID 66544365
N-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-chloro-4-morpholin-4-ylaniline
CID 66543495
N-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-methoxyaniline
CID 66543394
N-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-4-chloroaniline
CID 66543149
N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloro-4-piperidin-1-ylaniline
CID 66543276
5-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid
CID 66543949
N-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-3,5-dichloroaniline
CID 66543309
N-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine
CID 66535976
3-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-4-methoxybenzoic acid
CID 66544417
N-[[6-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-fluoroaniline
CID 66543744
N-[(6-bromo-2,3-dimethoxyphenyl)methyl]-3-chloro-4-methoxyaniline
CID 66543602
N-[[6-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-morpholin-4-ylaniline
CID 66543864

Frequently Asked Questions

What is the IUPAC name of N-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-chloro-4-piperidin-1-ylaniline?
The IUPAC name of N-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-chloro-4-piperidin-1-ylaniline (CID 66544265) is N-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-chloro-4-piperidin-1-ylaniline.
What is the SMILES notation for N-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-chloro-4-piperidin-1-ylaniline?
The canonical SMILES for N-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-chloro-4-piperidin-1-ylaniline is COc1ccc(Br)c(CNc2ccc(N3CCCCC3)c(Cl)c2)c1OCc1ccc(Cl)cc1.
What is the InChIKey of N-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-chloro-4-piperidin-1-ylaniline?
The InChIKey is UNRVILBUGLLIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrCl2N2O2/c1-32-25-12-10-22(27)21(26(25)33-17-18-5-7-19(28)8-6-18)16-30-20-9-11-24(23(29)15-20)31-13-3-2-4-14-31/h5-12,15,30H,2-4,13-14,16-17H2,1H3.
What are the key properties of N-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-chloro-4-piperidin-1-ylaniline?
N-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-chloro-4-piperidin-1-ylaniline has a molecular weight of 550.32 g/mol, XLogP of 7.95, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-chloro-4-piperidin-1-ylaniline is sourced from PubChem (CID 66544265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).