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

C27H30BrClN2O2 — CID 66544365

IUPACN-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-3-chloro-4-piperidin-1-ylaniline
SMILESCOc1ccc(Br)c(CNc2ccc(N3CCCCC3)c(Cl)c2)c1OCc1cccc(C)c1
InChIInChI=1S/C27H30BrClN2O2/c1-19-7-6-8-20(15-19)18-33-27-22(23(28)10-12-26(27)32-2)17-30-21-9-11-25(24(29)16-21)31-13-4-3-5-14-31/h6-12,15-16,30H,3-5,13-14,17-18H2,1-2H3
InChIKeyVAWYXEGHQYMJIU-UHFFFAOYSA-N
MW529.91 g/mol
LogP7.60
Rot. Bonds8

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

N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-3-chloro-4-piperidin-1-ylaniline (PubChem CID 66544365) has the molecular formula C27H30BrClN2O2 and a molecular weight of 529.91 g/mol. Its IUPAC name is N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-3-chloro-4-piperidin-1-ylaniline.

Molecular Properties

Compound NameN-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-3-chloro-4-piperidin-1-ylaniline
PubChem CID66544365
Molecular FormulaC27H30BrClN2O2
Molecular Weight529.91 g/mol
Exact Mass528.12
IUPAC NameN-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-3-chloro-4-piperidin-1-ylaniline
SMILESCOc1ccc(Br)c(CNc2ccc(N3CCCCC3)c(Cl)c2)c1OCc1cccc(C)c1
InChIInChI=1S/C27H30BrClN2O2/c1-19-7-6-8-20(15-19)18-33-27-22(23(28)10-12-26(27)32-2)17-30-21-9-11-25(24(29)16-21)31-13-4-3-5-14-31/h6-12,15-16,30H,3-5,13-14,17-18H2,1-2H3
InChIKeyVAWYXEGHQYMJIU-UHFFFAOYSA-N
XLogP7.60
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.91
LogP ≤ 57.60
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-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-chloro-4-piperidin-1-ylaniline
CID 66544265
4-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid
CID 66543848
N-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-chloro-4-morpholin-4-ylaniline
CID 66543495
N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-2,5-dichloroaniline
CID 66544069
N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloro-4-piperidin-1-ylaniline
CID 66543276
5-[[6-bromo-2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-2-chlorobenzoic acid
CID 66543799
N-[3-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylamino]phenyl]-3-methylbutanamide
CID 66544402
N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-2H-tetrazol-5-amine
CID 66544175
5-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid
CID 66543949
4-[[6-bromo-2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]benzoic acid
CID 66543621
N-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-4-chloroaniline
CID 66543149
N-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-3,5-dichloroaniline
CID 66543309

Frequently Asked Questions

What is the IUPAC name of N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-3-chloro-4-piperidin-1-ylaniline?
The IUPAC name of N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-3-chloro-4-piperidin-1-ylaniline (CID 66544365) is N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-3-chloro-4-piperidin-1-ylaniline.
What is the SMILES notation for N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-3-chloro-4-piperidin-1-ylaniline?
The canonical SMILES for N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-3-chloro-4-piperidin-1-ylaniline is COc1ccc(Br)c(CNc2ccc(N3CCCCC3)c(Cl)c2)c1OCc1cccc(C)c1.
What is the InChIKey of N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-3-chloro-4-piperidin-1-ylaniline?
The InChIKey is VAWYXEGHQYMJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30BrClN2O2/c1-19-7-6-8-20(15-19)18-33-27-22(23(28)10-12-26(27)32-2)17-30-21-9-11-25(24(29)16-21)31-13-4-3-5-14-31/h6-12,15-16,30H,3-5,13-14,17-18H2,1-2H3.
What are the key properties of N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-3-chloro-4-piperidin-1-ylaniline?
N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-3-chloro-4-piperidin-1-ylaniline has a molecular weight of 529.91 g/mol, XLogP of 7.60, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-3-chloro-4-piperidin-1-ylaniline is sourced from PubChem (CID 66544365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).