2-[2-(3-chlorophenyl)-3-methylmorpholin-4-yl]ethyl 2-[4-(2-methylpropyl)phenyl]propanoate;hydrochloride

C26H35Cl2NO3 — CID 141298282

IUPAC2-[2-(3-chlorophenyl)-3-methylmorpholin-4-yl]ethyl 2-[4-(2-methylpropyl)phenyl]propanoate;hydrochloride
SMILESCC(C)Cc1ccc(C(C)C(=O)OCCN2CCOC(c3cccc(Cl)c3)C2C)cc1.Cl
InChIInChI=1S/C26H34ClNO3.ClH/c1-18(2)16-21-8-10-22(11-9-21)19(3)26(29)31-15-13-28-12-14-30-25(20(28)4)23-6-5-7-24(27)17-23;/h5-11,17-20,25H,12-16H2,1-4H3;1H
InChIKeyJMCPULBXUXKJCE-UHFFFAOYSA-N
MW480.48 g/mol
LogP6.07
Rot. Bonds8

About 2-[2-(3-chlorophenyl)-3-methylmorpholin-4-yl]ethyl 2-[4-(2-methylpropyl)phenyl]propanoate;hydrochloride

2-[2-(3-chlorophenyl)-3-methylmorpholin-4-yl]ethyl 2-[4-(2-methylpropyl)phenyl]propanoate;hydrochloride (PubChem CID 141298282) has the molecular formula C26H35Cl2NO3 and a molecular weight of 480.48 g/mol. Its IUPAC name is 2-[2-(3-chlorophenyl)-3-methylmorpholin-4-yl]ethyl 2-[4-(2-methylpropyl)phenyl]propanoate;hydrochloride.

Molecular Properties

Compound Name2-[2-(3-chlorophenyl)-3-methylmorpholin-4-yl]ethyl 2-[4-(2-methylpropyl)phenyl]propanoate;hydrochloride
PubChem CID141298282
Molecular FormulaC26H35Cl2NO3
Molecular Weight480.48 g/mol
Exact Mass479.20
IUPAC Name2-[2-(3-chlorophenyl)-3-methylmorpholin-4-yl]ethyl 2-[4-(2-methylpropyl)phenyl]propanoate;hydrochloride
SMILESCC(C)Cc1ccc(C(C)C(=O)OCCN2CCOC(c3cccc(Cl)c3)C2C)cc1.Cl
InChIInChI=1S/C26H34ClNO3.ClH/c1-18(2)16-21-8-10-22(11-9-21)19(3)26(29)31-15-13-28-12-14-30-25(20(28)4)23-6-5-7-24(27)17-23;/h5-11,17-20,25H,12-16H2,1-4H3;1H
InChIKeyJMCPULBXUXKJCE-UHFFFAOYSA-N
XLogP6.07
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.48
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(3-chlorophenyl)-3-methylmorpholin-4-yl]ethanol
CID 141129247
2-[2-[2-chloro-4-(4-chlorophenyl)phenyl]morpholin-4-yl]ethyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 141232189
[[amino-(3-chlorophenyl)methylidene]amino] 2-[4-(2-methylpropyl)phenyl]propanoate
CID 2741967
2-sulfanylethyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 10445655
[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxymethyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 118682684
3-hydroxybutyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 129318305
trimethyl-[2-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]ethyl]azanium
CID 15219069
3-bromopropyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 11727156
[5-[(4R)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-4-yl]-2-methoxyphenyl] 2-[4-(2-methylpropyl)phenyl]propanoate
CID 138460840
octyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 15274994
methyl 2-[4-[2-[2-(3-chlorophenyl)morpholin-4-yl]ethyl]phenyl]acetate;hydrochloride
CID 70381407
benzhydryl (2R)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 166440077

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chlorophenyl)-3-methylmorpholin-4-yl]ethyl 2-[4-(2-methylpropyl)phenyl]propanoate;hydrochloride?
The IUPAC name of 2-[2-(3-chlorophenyl)-3-methylmorpholin-4-yl]ethyl 2-[4-(2-methylpropyl)phenyl]propanoate;hydrochloride (CID 141298282) is 2-[2-(3-chlorophenyl)-3-methylmorpholin-4-yl]ethyl 2-[4-(2-methylpropyl)phenyl]propanoate;hydrochloride.
What is the SMILES notation for 2-[2-(3-chlorophenyl)-3-methylmorpholin-4-yl]ethyl 2-[4-(2-methylpropyl)phenyl]propanoate;hydrochloride?
The canonical SMILES for 2-[2-(3-chlorophenyl)-3-methylmorpholin-4-yl]ethyl 2-[4-(2-methylpropyl)phenyl]propanoate;hydrochloride is CC(C)Cc1ccc(C(C)C(=O)OCCN2CCOC(c3cccc(Cl)c3)C2C)cc1.Cl.
What is the InChIKey of 2-[2-(3-chlorophenyl)-3-methylmorpholin-4-yl]ethyl 2-[4-(2-methylpropyl)phenyl]propanoate;hydrochloride?
The InChIKey is JMCPULBXUXKJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClNO3.ClH/c1-18(2)16-21-8-10-22(11-9-21)19(3)26(29)31-15-13-28-12-14-30-25(20(28)4)23-6-5-7-24(27)17-23;/h5-11,17-20,25H,12-16H2,1-4H3;1H.
What are the key properties of 2-[2-(3-chlorophenyl)-3-methylmorpholin-4-yl]ethyl 2-[4-(2-methylpropyl)phenyl]propanoate;hydrochloride?
2-[2-(3-chlorophenyl)-3-methylmorpholin-4-yl]ethyl 2-[4-(2-methylpropyl)phenyl]propanoate;hydrochloride has a molecular weight of 480.48 g/mol, XLogP of 6.07, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chlorophenyl)-3-methylmorpholin-4-yl]ethyl 2-[4-(2-methylpropyl)phenyl]propanoate;hydrochloride is sourced from PubChem (CID 141298282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).