methyl 2-[4-[2-[[2-(3-chlorophenyl)-2-(dimethylamino)ethyl]-methylamino]propyl]phenoxy]acetate

C23H31ClN2O3 — CID 21276519

IUPACmethyl 2-[4-[2-[[2-(3-chlorophenyl)-2-(dimethylamino)ethyl]-methylamino]propyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(CC(C)N(C)CC(c2cccc(Cl)c2)N(C)C)cc1
InChIInChI=1S/C23H31ClN2O3/c1-17(13-18-9-11-21(12-10-18)29-16-23(27)28-5)26(4)15-22(25(2)3)19-7-6-8-20(24)14-19/h6-12,14,17,22H,13,15-16H2,1-5H3
InChIKeyLDUZMVYURBPJBQ-UHFFFAOYSA-N
MW418.97 g/mol
LogP4.06
Rot. Bonds10

About methyl 2-[4-[2-[[2-(3-chlorophenyl)-2-(dimethylamino)ethyl]-methylamino]propyl]phenoxy]acetate

methyl 2-[4-[2-[[2-(3-chlorophenyl)-2-(dimethylamino)ethyl]-methylamino]propyl]phenoxy]acetate (PubChem CID 21276519) has the molecular formula C23H31ClN2O3 and a molecular weight of 418.97 g/mol. Its IUPAC name is methyl 2-[4-[2-[[2-(3-chlorophenyl)-2-(dimethylamino)ethyl]-methylamino]propyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-[[2-(3-chlorophenyl)-2-(dimethylamino)ethyl]-methylamino]propyl]phenoxy]acetate
PubChem CID21276519
Molecular FormulaC23H31ClN2O3
Molecular Weight418.97 g/mol
Exact Mass418.20
IUPAC Namemethyl 2-[4-[2-[[2-(3-chlorophenyl)-2-(dimethylamino)ethyl]-methylamino]propyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(CC(C)N(C)CC(c2cccc(Cl)c2)N(C)C)cc1
InChIInChI=1S/C23H31ClN2O3/c1-17(13-18-9-11-21(12-10-18)29-16-23(27)28-5)26(4)15-22(25(2)3)19-7-6-8-20(24)14-19/h6-12,14,17,22H,13,15-16H2,1-5H3
InChIKeyLDUZMVYURBPJBQ-UHFFFAOYSA-N
XLogP4.06
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.97
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[4-[2-[[2-(3-chlorophenyl)-2-(dimethylamino)ethyl]-methylamino]propyl]phenoxy]acetate with MolForge

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Related Compounds

methyl 2-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-methoxyethyl]-methylamino]propyl]phenoxy]acetate;hydrochloride
CID 70381336
methyl 2-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-(2-hydroxyethyl)amino]propyl]phenoxy]acetate
CID 70381331
methyl 2-[4-[2-[benzyl-[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]acetate;hydrochloride
CID 21276521
methyl 2-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]acetate;hydrobromide
CID 6918146
2-amino-1-(3-chlorophenyl)ethanol;methyl 2-(4-propylphenoxy)acetate
CID 70472638
methyl 2-[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]phenoxy]acetate
CID 54061917
methyl 2-[4-[2-[[2-(3-chlorophenyl)-2-hexoxyethyl]amino]propyl]phenoxy]acetate
CID 54032734
methyl 2-[4-[1-[benzyl-[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propan-2-yl]phenoxy]acetate
CID 70482601
N-[2-(3-chlorophenyl)-2-(dimethylamino)ethyl]-2-(4-methylphenoxy)acetamide
CID 112506773
methyl 2-[4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate
CID 90768243
N-[(1R)-1-(3-chlorophenyl)ethyl]-2-(4-ethoxyphenyl)acetamide
CID 92538097
methyl 2-[4-[2-[5-(3-chlorophenyl)-1,3-oxazolidin-3-yl]propyl]phenoxy]acetate
CID 10572446

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-[[2-(3-chlorophenyl)-2-(dimethylamino)ethyl]-methylamino]propyl]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[2-[[2-(3-chlorophenyl)-2-(dimethylamino)ethyl]-methylamino]propyl]phenoxy]acetate (CID 21276519) is methyl 2-[4-[2-[[2-(3-chlorophenyl)-2-(dimethylamino)ethyl]-methylamino]propyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[2-[[2-(3-chlorophenyl)-2-(dimethylamino)ethyl]-methylamino]propyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[2-[[2-(3-chlorophenyl)-2-(dimethylamino)ethyl]-methylamino]propyl]phenoxy]acetate is COC(=O)COc1ccc(CC(C)N(C)CC(c2cccc(Cl)c2)N(C)C)cc1.
What is the InChIKey of methyl 2-[4-[2-[[2-(3-chlorophenyl)-2-(dimethylamino)ethyl]-methylamino]propyl]phenoxy]acetate?
The InChIKey is LDUZMVYURBPJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN2O3/c1-17(13-18-9-11-21(12-10-18)29-16-23(27)28-5)26(4)15-22(25(2)3)19-7-6-8-20(24)14-19/h6-12,14,17,22H,13,15-16H2,1-5H3.
What are the key properties of methyl 2-[4-[2-[[2-(3-chlorophenyl)-2-(dimethylamino)ethyl]-methylamino]propyl]phenoxy]acetate?
methyl 2-[4-[2-[[2-(3-chlorophenyl)-2-(dimethylamino)ethyl]-methylamino]propyl]phenoxy]acetate has a molecular weight of 418.97 g/mol, XLogP of 4.06, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-[[2-(3-chlorophenyl)-2-(dimethylamino)ethyl]-methylamino]propyl]phenoxy]acetate is sourced from PubChem (CID 21276519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).