N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine

C26H28Cl2FNO4 — CID 66531671

IUPACN-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
SMILESCCOc1cc(CNCCc2ccc(OC)c(OC)c2)c(Cl)cc1OCc1c(F)cccc1Cl
InChIInChI=1S/C26H28Cl2FNO4/c1-4-33-25-13-18(15-30-11-10-17-8-9-23(31-2)24(12-17)32-3)21(28)14-26(25)34-16-19-20(27)6-5-7-22(19)29/h5-9,12-14,30H,4,10-11,15-16H2,1-3H3
InChIKeyNMENZCHCGFSPGH-UHFFFAOYSA-N
MW508.42 g/mol
LogP6.46
Rot. Bonds12

About N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine

N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine (PubChem CID 66531671) has the molecular formula C26H28Cl2FNO4 and a molecular weight of 508.42 g/mol. Its IUPAC name is N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine.

Molecular Properties

Compound NameN-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
PubChem CID66531671
Molecular FormulaC26H28Cl2FNO4
Molecular Weight508.42 g/mol
Exact Mass507.14
IUPAC NameN-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
SMILESCCOc1cc(CNCCc2ccc(OC)c(OC)c2)c(Cl)cc1OCc1c(F)cccc1Cl
InChIInChI=1S/C26H28Cl2FNO4/c1-4-33-25-13-18(15-30-11-10-17-8-9-23(31-2)24(12-17)32-3)21(28)14-26(25)34-16-19-20(27)6-5-7-22(19)29/h5-9,12-14,30H,4,10-11,15-16H2,1-3H3
InChIKeyNMENZCHCGFSPGH-UHFFFAOYSA-N
XLogP6.46
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.42
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 66531741
N-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 66531064
N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 66531293
4-[2-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethyl]benzenesulfonamide
CID 66531710
N-[[2-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 66529468
N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 66534839
N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-methylbutan-1-amine
CID 66530086
N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]heptan-1-amine
CID 66531690
2-[2-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethylamino]ethanol
CID 66537733
N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine
CID 66532151
2-[3-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]propylamino]ethanol
CID 66537743
N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride
CID 17293841

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine?
The IUPAC name of N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine (CID 66531671) is N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine.
What is the SMILES notation for N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine?
The canonical SMILES for N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine is CCOc1cc(CNCCc2ccc(OC)c(OC)c2)c(Cl)cc1OCc1c(F)cccc1Cl.
What is the InChIKey of N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine?
The InChIKey is NMENZCHCGFSPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2FNO4/c1-4-33-25-13-18(15-30-11-10-17-8-9-23(31-2)24(12-17)32-3)21(28)14-26(25)34-16-19-20(27)6-5-7-22(19)29/h5-9,12-14,30H,4,10-11,15-16H2,1-3H3.
What are the key properties of N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine?
N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine has a molecular weight of 508.42 g/mol, XLogP of 6.46, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine is sourced from PubChem (CID 66531671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).