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

C26H28ClNO3 — CID 3054634

IUPAC2-[benzyl(methyl)amino]ethyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]propanoate
SMILESCC(Oc1ccc(Cc2ccc(Cl)cc2)cc1)C(=O)OCCN(C)Cc1ccccc1
InChIInChI=1S/C26H28ClNO3/c1-20(26(29)30-17-16-28(2)19-23-6-4-3-5-7-23)31-25-14-10-22(11-15-25)18-21-8-12-24(27)13-9-21/h3-15,20H,16-19H2,1-2H3
InChIKeyMSBGJMBNZKSKNL-UHFFFAOYSA-N
MW437.97 g/mol
LogP5.37
Rot. Bonds10

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

2-[benzyl(methyl)amino]ethyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]propanoate (PubChem CID 3054634) has the molecular formula C26H28ClNO3 and a molecular weight of 437.97 g/mol. Its IUPAC name is 2-[benzyl(methyl)amino]ethyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]propanoate.

Molecular Properties

Compound Name2-[benzyl(methyl)amino]ethyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]propanoate
PubChem CID3054634
Molecular FormulaC26H28ClNO3
Molecular Weight437.97 g/mol
Exact Mass437.18
IUPAC Name2-[benzyl(methyl)amino]ethyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]propanoate
SMILESCC(Oc1ccc(Cc2ccc(Cl)cc2)cc1)C(=O)OCCN(C)Cc1ccccc1
InChIInChI=1S/C26H28ClNO3/c1-20(26(29)30-17-16-28(2)19-23-6-4-3-5-7-23)31-25-14-10-22(11-15-25)18-21-8-12-24(27)13-9-21/h3-15,20H,16-19H2,1-2H3
InChIKeyMSBGJMBNZKSKNL-UHFFFAOYSA-N
XLogP5.37
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.97
LogP ≤ 55.37
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]propanoate?
The IUPAC name of 2-[benzyl(methyl)amino]ethyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]propanoate (CID 3054634) is 2-[benzyl(methyl)amino]ethyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]propanoate.
What is the SMILES notation for 2-[benzyl(methyl)amino]ethyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]propanoate?
The canonical SMILES for 2-[benzyl(methyl)amino]ethyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]propanoate is CC(Oc1ccc(Cc2ccc(Cl)cc2)cc1)C(=O)OCCN(C)Cc1ccccc1.
What is the InChIKey of 2-[benzyl(methyl)amino]ethyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]propanoate?
The InChIKey is MSBGJMBNZKSKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClNO3/c1-20(26(29)30-17-16-28(2)19-23-6-4-3-5-7-23)31-25-14-10-22(11-15-25)18-21-8-12-24(27)13-9-21/h3-15,20H,16-19H2,1-2H3.
What are the key properties of 2-[benzyl(methyl)amino]ethyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]propanoate?
2-[benzyl(methyl)amino]ethyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]propanoate has a molecular weight of 437.97 g/mol, XLogP of 5.37, 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]propanoate is sourced from PubChem (CID 3054634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).