2-[benzyl(methyl)amino]ethyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylpropanoate

C27H30ClNO3 — CID 3044341

IUPAC2-[benzyl(methyl)amino]ethyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylpropanoate
SMILESCN(CCOC(=O)C(C)(C)Oc1ccc(Cc2ccc(Cl)cc2)cc1)Cc1ccccc1
InChIInChI=1S/C27H30ClNO3/c1-27(2,26(30)31-18-17-29(3)20-23-7-5-4-6-8-23)32-25-15-11-22(12-16-25)19-21-9-13-24(28)14-10-21/h4-16H,17-20H2,1-3H3
InChIKeyJMSDIUJCOGLNLA-UHFFFAOYSA-N
MW451.99 g/mol
LogP5.76
Rot. Bonds10

About 2-[benzyl(methyl)amino]ethyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylpropanoate

2-[benzyl(methyl)amino]ethyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylpropanoate (PubChem CID 3044341) has the molecular formula C27H30ClNO3 and a molecular weight of 451.99 g/mol. Its IUPAC name is 2-[benzyl(methyl)amino]ethyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Name2-[benzyl(methyl)amino]ethyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylpropanoate
PubChem CID3044341
Molecular FormulaC27H30ClNO3
Molecular Weight451.99 g/mol
Exact Mass451.19
IUPAC Name2-[benzyl(methyl)amino]ethyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylpropanoate
SMILESCN(CCOC(=O)C(C)(C)Oc1ccc(Cc2ccc(Cl)cc2)cc1)Cc1ccccc1
InChIInChI=1S/C27H30ClNO3/c1-27(2,26(30)31-18-17-29(3)20-23-7-5-4-6-8-23)32-25-15-11-22(12-16-25)19-21-9-13-24(28)14-10-21/h4-16H,17-20H2,1-3H3
InChIKeyJMSDIUJCOGLNLA-UHFFFAOYSA-N
XLogP5.76
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.99
LogP ≤ 55.76
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]-2-methylpropanoate?
The IUPAC name of 2-[benzyl(methyl)amino]ethyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylpropanoate (CID 3044341) is 2-[benzyl(methyl)amino]ethyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylpropanoate.
What is the SMILES notation for 2-[benzyl(methyl)amino]ethyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylpropanoate?
The canonical SMILES for 2-[benzyl(methyl)amino]ethyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylpropanoate is CN(CCOC(=O)C(C)(C)Oc1ccc(Cc2ccc(Cl)cc2)cc1)Cc1ccccc1.
What is the InChIKey of 2-[benzyl(methyl)amino]ethyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylpropanoate?
The InChIKey is JMSDIUJCOGLNLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClNO3/c1-27(2,26(30)31-18-17-29(3)20-23-7-5-4-6-8-23)32-25-15-11-22(12-16-25)19-21-9-13-24(28)14-10-21/h4-16H,17-20H2,1-3H3.
What are the key properties of 2-[benzyl(methyl)amino]ethyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylpropanoate?
2-[benzyl(methyl)amino]ethyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylpropanoate has a molecular weight of 451.99 g/mol, XLogP of 5.76, 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]-2-methylpropanoate is sourced from PubChem (CID 3044341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).