2-[benzyl(methyl)amino]ethyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]acetate;hydrochloride

C25H27Cl2NO3 — CID 3044339

IUPAC2-[benzyl(methyl)amino]ethyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]acetate;hydrochloride
SMILESCN(CCOC(=O)COc1ccc(Cc2ccc(Cl)cc2)cc1)Cc1ccccc1.Cl
InChIInChI=1S/C25H26ClNO3.ClH/c1-27(18-22-5-3-2-4-6-22)15-16-29-25(28)19-30-24-13-9-21(10-14-24)17-20-7-11-23(26)12-8-20;/h2-14H,15-19H2,1H3;1H
InChIKeyXQLJLHHWZRXZBC-UHFFFAOYSA-N
MW460.40 g/mol
LogP5.41
Rot. Bonds10

About 2-[benzyl(methyl)amino]ethyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]acetate;hydrochloride

2-[benzyl(methyl)amino]ethyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]acetate;hydrochloride (PubChem CID 3044339) has the molecular formula C25H27Cl2NO3 and a molecular weight of 460.40 g/mol. Its IUPAC name is 2-[benzyl(methyl)amino]ethyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]acetate;hydrochloride.

Molecular Properties

Compound Name2-[benzyl(methyl)amino]ethyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]acetate;hydrochloride
PubChem CID3044339
Molecular FormulaC25H27Cl2NO3
Molecular Weight460.40 g/mol
Exact Mass459.14
IUPAC Name2-[benzyl(methyl)amino]ethyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]acetate;hydrochloride
SMILESCN(CCOC(=O)COc1ccc(Cc2ccc(Cl)cc2)cc1)Cc1ccccc1.Cl
InChIInChI=1S/C25H26ClNO3.ClH/c1-27(18-22-5-3-2-4-6-22)15-16-29-25(28)19-30-24-13-9-21(10-14-24)17-20-7-11-23(26)12-8-20;/h2-14H,15-19H2,1H3;1H
InChIKeyXQLJLHHWZRXZBC-UHFFFAOYSA-N
XLogP5.41
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.40
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(methyl)amino]ethyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]acetate;hydrochloride?
The IUPAC name of 2-[benzyl(methyl)amino]ethyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]acetate;hydrochloride (CID 3044339) is 2-[benzyl(methyl)amino]ethyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]acetate;hydrochloride.
What is the SMILES notation for 2-[benzyl(methyl)amino]ethyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]acetate;hydrochloride?
The canonical SMILES for 2-[benzyl(methyl)amino]ethyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]acetate;hydrochloride is CN(CCOC(=O)COc1ccc(Cc2ccc(Cl)cc2)cc1)Cc1ccccc1.Cl.
What is the InChIKey of 2-[benzyl(methyl)amino]ethyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]acetate;hydrochloride?
The InChIKey is XQLJLHHWZRXZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClNO3.ClH/c1-27(18-22-5-3-2-4-6-22)15-16-29-25(28)19-30-24-13-9-21(10-14-24)17-20-7-11-23(26)12-8-20;/h2-14H,15-19H2,1H3;1H.
What are the key properties of 2-[benzyl(methyl)amino]ethyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]acetate;hydrochloride?
2-[benzyl(methyl)amino]ethyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]acetate;hydrochloride has a molecular weight of 460.40 g/mol, XLogP of 5.41, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(methyl)amino]ethyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]acetate;hydrochloride is sourced from PubChem (CID 3044339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).