methyl 2-[4-[2-[[2-(3-chlorophenyl)-2-hexoxyethyl]amino]propyl]phenoxy]acetate

C26H36ClNO4 — CID 54032734

IUPACmethyl 2-[4-[2-[[2-(3-chlorophenyl)-2-hexoxyethyl]amino]propyl]phenoxy]acetate
SMILESCCCCCCOC(CNC(C)Cc1ccc(OCC(=O)OC)cc1)c1cccc(Cl)c1
InChIInChI=1S/C26H36ClNO4/c1-4-5-6-7-15-31-25(22-9-8-10-23(27)17-22)18-28-20(2)16-21-11-13-24(14-12-21)32-19-26(29)30-3/h8-14,17,20,25,28H,4-7,15-16,18-19H2,1-3H3
InChIKeyLGTKGXJFYGZCJQ-UHFFFAOYSA-N
MW462.03 g/mol
LogP5.75
Rot. Bonds15

About methyl 2-[4-[2-[[2-(3-chlorophenyl)-2-hexoxyethyl]amino]propyl]phenoxy]acetate

methyl 2-[4-[2-[[2-(3-chlorophenyl)-2-hexoxyethyl]amino]propyl]phenoxy]acetate (PubChem CID 54032734) has the molecular formula C26H36ClNO4 and a molecular weight of 462.03 g/mol. Its IUPAC name is methyl 2-[4-[2-[[2-(3-chlorophenyl)-2-hexoxyethyl]amino]propyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-[[2-(3-chlorophenyl)-2-hexoxyethyl]amino]propyl]phenoxy]acetate
PubChem CID54032734
Molecular FormulaC26H36ClNO4
Molecular Weight462.03 g/mol
Exact Mass461.23
IUPAC Namemethyl 2-[4-[2-[[2-(3-chlorophenyl)-2-hexoxyethyl]amino]propyl]phenoxy]acetate
SMILESCCCCCCOC(CNC(C)Cc1ccc(OCC(=O)OC)cc1)c1cccc(Cl)c1
InChIInChI=1S/C26H36ClNO4/c1-4-5-6-7-15-31-25(22-9-8-10-23(27)17-22)18-28-20(2)16-21-11-13-24(14-12-21)32-19-26(29)30-3/h8-14,17,20,25,28H,4-7,15-16,18-19H2,1-3H3
InChIKeyLGTKGXJFYGZCJQ-UHFFFAOYSA-N
XLogP5.75
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.03
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 2-[4-[2-[[2-(3-chlorophenyl)-2-hexoxyethyl]amino]propyl]phenoxy]acetate with MolForge

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Related Compounds

methyl 2-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]acetate;hydrobromide
CID 6918146
methyl 2-[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]phenoxy]acetate
CID 54061917
methyl 2-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-methoxyethyl]-methylamino]propyl]phenoxy]acetate;hydrochloride
CID 70381336
(1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-[3-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]propoxy]phenyl]propan-2-yl]amino]ethanol;hydrochloride
CID 44522840
methyl 2-[4-[2-[[2-(3-chlorophenyl)-2-methoxyethyl]amino]propyl]phenoxy]propanoate
CID 70479804
methyl 2-[4-[2-[[2-(3-chlorophenyl)-2-(dimethylamino)ethyl]-methylamino]propyl]phenoxy]acetate
CID 21276519
methyl 2-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenoxy]acetate
CID 154281922
2-(3-chlorophenyl)-N-ethyl-2-octoxyethanamine
CID 63474835
methyl 2-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-(2-hydroxyethyl)amino]propyl]phenoxy]acetate
CID 70381331
methyl 2-[4-[2-[[2-(2-hydroxyethoxy)-2-(2,4,5-trifluoro-3-methylphenyl)ethyl]amino]propyl]phenoxy]acetate
CID 88670825
2-amino-1-(3-chlorophenyl)ethanol;methyl 2-(4-propylphenoxy)acetate
CID 70472638
(1R)-1-(3-chlorophenyl)-2-[1-(4-methoxyphenyl)propan-2-ylamino]ethanol
CID 70005129

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-[[2-(3-chlorophenyl)-2-hexoxyethyl]amino]propyl]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[2-[[2-(3-chlorophenyl)-2-hexoxyethyl]amino]propyl]phenoxy]acetate (CID 54032734) is methyl 2-[4-[2-[[2-(3-chlorophenyl)-2-hexoxyethyl]amino]propyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[2-[[2-(3-chlorophenyl)-2-hexoxyethyl]amino]propyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[2-[[2-(3-chlorophenyl)-2-hexoxyethyl]amino]propyl]phenoxy]acetate is CCCCCCOC(CNC(C)Cc1ccc(OCC(=O)OC)cc1)c1cccc(Cl)c1.
What is the InChIKey of methyl 2-[4-[2-[[2-(3-chlorophenyl)-2-hexoxyethyl]amino]propyl]phenoxy]acetate?
The InChIKey is LGTKGXJFYGZCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36ClNO4/c1-4-5-6-7-15-31-25(22-9-8-10-23(27)17-22)18-28-20(2)16-21-11-13-24(14-12-21)32-19-26(29)30-3/h8-14,17,20,25,28H,4-7,15-16,18-19H2,1-3H3.
What are the key properties of methyl 2-[4-[2-[[2-(3-chlorophenyl)-2-hexoxyethyl]amino]propyl]phenoxy]acetate?
methyl 2-[4-[2-[[2-(3-chlorophenyl)-2-hexoxyethyl]amino]propyl]phenoxy]acetate has a molecular weight of 462.03 g/mol, XLogP of 5.75, 15 rotatable bonds, 1 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-hexoxyethyl]amino]propyl]phenoxy]acetate is sourced from PubChem (CID 54032734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).