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

C27H28BrCl3N2O2 — CID 66541050

IUPACN-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-chloro-4-piperidin-1-ylaniline
SMILESCCOc1cc(CNc2ccc(N3CCCCC3)c(Cl)c2)c(Br)cc1OCc1c(Cl)cccc1Cl
InChIInChI=1S/C27H28BrCl3N2O2/c1-2-34-26-13-18(21(28)15-27(26)35-17-20-22(29)7-6-8-23(20)30)16-32-19-9-10-25(24(31)14-19)33-11-4-3-5-12-33/h6-10,13-15,32H,2-5,11-12,16-17H2,1H3
InChIKeyDGMUDXZZAJXEFG-UHFFFAOYSA-N
MW598.80 g/mol
LogP8.99
Rot. Bonds9

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

N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-chloro-4-piperidin-1-ylaniline (PubChem CID 66541050) has the molecular formula C27H28BrCl3N2O2 and a molecular weight of 598.80 g/mol. Its IUPAC name is N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-chloro-4-piperidin-1-ylaniline.

Molecular Properties

Compound NameN-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-chloro-4-piperidin-1-ylaniline
PubChem CID66541050
Molecular FormulaC27H28BrCl3N2O2
Molecular Weight598.80 g/mol
Exact Mass596.04
IUPAC NameN-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-chloro-4-piperidin-1-ylaniline
SMILESCCOc1cc(CNc2ccc(N3CCCCC3)c(Cl)c2)c(Br)cc1OCc1c(Cl)cccc1Cl
InChIInChI=1S/C27H28BrCl3N2O2/c1-2-34-26-13-18(21(28)15-27(26)35-17-20-22(29)7-6-8-23(20)30)16-32-19-9-10-25(24(31)14-19)33-11-4-3-5-12-33/h6-10,13-15,32H,2-5,11-12,16-17H2,1H3
InChIKeyDGMUDXZZAJXEFG-UHFFFAOYSA-N
XLogP8.99
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.80
LogP ≤ 58.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-methoxyphenyl]methyl]-3-chloro-4-morpholin-4-ylaniline
CID 66542853
N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-chloroaniline
CID 66541264
N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-3-chloro-4-morpholin-4-ylaniline
CID 66544727
N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(2-chlorophenyl)methanamine
CID 66533313
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-ethoxyphenyl]methyl]-1-phenylmethanamine
CID 66533276
N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dichloroaniline
CID 66542887
4-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-2-chlorobenzoic acid
CID 66542133
N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloro-4-fluoroaniline
CID 66542973
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-methylaniline
CID 66542051
N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-chloro-4-methoxyaniline
CID 66541237

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-chloro-4-piperidin-1-ylaniline?
The IUPAC name of N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-chloro-4-piperidin-1-ylaniline (CID 66541050) is N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-chloro-4-piperidin-1-ylaniline.
What is the SMILES notation for N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-chloro-4-piperidin-1-ylaniline?
The canonical SMILES for N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-chloro-4-piperidin-1-ylaniline is CCOc1cc(CNc2ccc(N3CCCCC3)c(Cl)c2)c(Br)cc1OCc1c(Cl)cccc1Cl.
What is the InChIKey of N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-chloro-4-piperidin-1-ylaniline?
The InChIKey is DGMUDXZZAJXEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrCl3N2O2/c1-2-34-26-13-18(21(28)15-27(26)35-17-20-22(29)7-6-8-23(20)30)16-32-19-9-10-25(24(31)14-19)33-11-4-3-5-12-33/h6-10,13-15,32H,2-5,11-12,16-17H2,1H3.
What are the key properties of N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-chloro-4-piperidin-1-ylaniline?
N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-chloro-4-piperidin-1-ylaniline has a molecular weight of 598.80 g/mol, XLogP of 8.99, 9 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-ethoxyphenyl]methyl]-3-chloro-4-piperidin-1-ylaniline is sourced from PubChem (CID 66541050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).