ethyl (2R)-2-[3-[[3-(4-methoxyphenoxy)propylamino]methyl]phenoxy]propanoate

C22H29NO5 — CID 70806375

IUPACethyl (2R)-2-[3-[[3-(4-methoxyphenoxy)propylamino]methyl]phenoxy]propanoate
SMILESCCOC(=O)[C@@H](C)Oc1cccc(CNCCCOc2ccc(OC)cc2)c1
InChIInChI=1S/C22H29NO5/c1-4-26-22(24)17(2)28-21-8-5-7-18(15-21)16-23-13-6-14-27-20-11-9-19(25-3)10-12-20/h5,7-12,15,17,23H,4,6,13-14,16H2,1-3H3/t17-/m1/s1
InChIKeyREBKPVMEPVGYMD-QGZVFWFLSA-N
MW387.48 g/mol
LogP3.58
Rot. Bonds12

About ethyl (2R)-2-[3-[[3-(4-methoxyphenoxy)propylamino]methyl]phenoxy]propanoate

ethyl (2R)-2-[3-[[3-(4-methoxyphenoxy)propylamino]methyl]phenoxy]propanoate (PubChem CID 70806375) has the molecular formula C22H29NO5 and a molecular weight of 387.48 g/mol. Its IUPAC name is ethyl (2R)-2-[3-[[3-(4-methoxyphenoxy)propylamino]methyl]phenoxy]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[3-[[3-(4-methoxyphenoxy)propylamino]methyl]phenoxy]propanoate
PubChem CID70806375
Molecular FormulaC22H29NO5
Molecular Weight387.48 g/mol
Exact Mass387.20
IUPAC Nameethyl (2R)-2-[3-[[3-(4-methoxyphenoxy)propylamino]methyl]phenoxy]propanoate
SMILESCCOC(=O)[C@@H](C)Oc1cccc(CNCCCOc2ccc(OC)cc2)c1
InChIInChI=1S/C22H29NO5/c1-4-26-22(24)17(2)28-21-8-5-7-18(15-21)16-23-13-6-14-27-20-11-9-19(25-3)10-12-20/h5,7-12,15,17,23H,4,6,13-14,16H2,1-3H3/t17-/m1/s1
InChIKeyREBKPVMEPVGYMD-QGZVFWFLSA-N
XLogP3.58
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (2R)-2-[3-[[3-(4-methoxyphenoxy)propylamino]methyl]phenoxy]propanoate with MolForge

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Related Compounds

2-[3-[[2-(4-chlorophenoxy)ethylamino]methyl]phenoxy]propanoic acid
CID 70806450
2-[3-[(3-aminopropylamino)methyl]phenoxy]propanoic acid
CID 70806512
(2R)-2-[3-[(3-phenoxypropylamino)methyl]phenoxy]butanoic acid
CID 70806404
2-(3-methoxyphenoxy)-N-[(3-propan-2-yloxyphenyl)methyl]ethanamine
CID 86854917
ethyl (2S)-2-(4-methoxyphenoxy)propanoate
CID 94606551
2-[3-[2-[3-(4-methoxyphenoxy)propylamino]ethyl]phenoxy]butanoic acid
CID 70806499
N-[2-[(3-propoxyphenyl)methylamino]ethyl]acetamide
CID 54893746
2-(4-bromophenoxy)-N-[(3-methoxyphenyl)methyl]ethanamine
CID 60690670
ethyl 2-chloro-3-[(3-methoxyphenyl)methylamino]propanoate
CID 121473132
N-[(3-butoxyphenyl)methyl]ethanamine
CID 43278316
N,N-diethyl-2-[3-(propylaminomethyl)phenoxy]propanamide
CID 43278392
methyl 3-[3-(propylaminomethyl)phenoxy]propanoate
CID 63949501

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[3-[[3-(4-methoxyphenoxy)propylamino]methyl]phenoxy]propanoate?
The IUPAC name of ethyl (2R)-2-[3-[[3-(4-methoxyphenoxy)propylamino]methyl]phenoxy]propanoate (CID 70806375) is ethyl (2R)-2-[3-[[3-(4-methoxyphenoxy)propylamino]methyl]phenoxy]propanoate.
What is the SMILES notation for ethyl (2R)-2-[3-[[3-(4-methoxyphenoxy)propylamino]methyl]phenoxy]propanoate?
The canonical SMILES for ethyl (2R)-2-[3-[[3-(4-methoxyphenoxy)propylamino]methyl]phenoxy]propanoate is CCOC(=O)[C@@H](C)Oc1cccc(CNCCCOc2ccc(OC)cc2)c1.
What is the InChIKey of ethyl (2R)-2-[3-[[3-(4-methoxyphenoxy)propylamino]methyl]phenoxy]propanoate?
The InChIKey is REBKPVMEPVGYMD-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H29NO5/c1-4-26-22(24)17(2)28-21-8-5-7-18(15-21)16-23-13-6-14-27-20-11-9-19(25-3)10-12-20/h5,7-12,15,17,23H,4,6,13-14,16H2,1-3H3/t17-/m1/s1.
What are the key properties of ethyl (2R)-2-[3-[[3-(4-methoxyphenoxy)propylamino]methyl]phenoxy]propanoate?
ethyl (2R)-2-[3-[[3-(4-methoxyphenoxy)propylamino]methyl]phenoxy]propanoate has a molecular weight of 387.48 g/mol, XLogP of 3.58, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[3-[[3-(4-methoxyphenoxy)propylamino]methyl]phenoxy]propanoate is sourced from PubChem (CID 70806375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).