ethyl 2-[2-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]phenoxy]ethylamino]acetate

C25H34N2O4 — CID 173292710

IUPACethyl 2-[2-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]phenoxy]ethylamino]acetate
SMILESCCOC(=O)CNCCOc1ccccc1Cc1ccc(OCCN2CCCC2)cc1
InChIInChI=1S/C25H34N2O4/c1-2-29-25(28)20-26-13-17-31-24-8-4-3-7-22(24)19-21-9-11-23(12-10-21)30-18-16-27-14-5-6-15-27/h3-4,7-12,26H,2,5-6,13-20H2,1H3
InChIKeyKISRSVTYFZMGJB-UHFFFAOYSA-N
MW426.56 g/mol
LogP3.28
Rot. Bonds13

About ethyl 2-[2-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]phenoxy]ethylamino]acetate

ethyl 2-[2-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]phenoxy]ethylamino]acetate (PubChem CID 173292710) has the molecular formula C25H34N2O4 and a molecular weight of 426.56 g/mol. Its IUPAC name is ethyl 2-[2-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]phenoxy]ethylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]phenoxy]ethylamino]acetate
PubChem CID173292710
Molecular FormulaC25H34N2O4
Molecular Weight426.56 g/mol
Exact Mass426.25
IUPAC Nameethyl 2-[2-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]phenoxy]ethylamino]acetate
SMILESCCOC(=O)CNCCOc1ccccc1Cc1ccc(OCCN2CCCC2)cc1
InChIInChI=1S/C25H34N2O4/c1-2-29-25(28)20-26-13-17-31-24-8-4-3-7-22(24)19-21-9-11-23(12-10-21)30-18-16-27-14-5-6-15-27/h3-4,7-12,26H,2,5-6,13-20H2,1H3
InChIKeyKISRSVTYFZMGJB-UHFFFAOYSA-N
XLogP3.28
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-amino-3-[2-(2-pyrrolidin-1-ylethoxy)phenyl]propanoate
CID 170885936
1-[1-[4-[[2-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]phenoxy]propan-2-yl]pyrrolidin-2-one
CID 173232068
1-[2-(2-benzylphenoxy)ethyl]-4-ethylpiperazine
CID 2960969
N-[2-amino-3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]phenyl]-4-(2-pyrrolidin-1-ylethoxy)benzamide
CID 70206920
methyl 4-[[2-[4-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]phenyl]phenyl]ethylamino]methyl]benzoate
CID 70280588
ethyl 3-[4-[3-(azepan-1-yl)propoxy]phenyl]propanoate
CID 67547983
1-[4-[2-(azepan-1-yl)ethoxy]phenyl]propan-2-one
CID 70526687
ethyl 3-[1,5-dimethyl-4-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrazol-3-yl]-3-oxopropanoate
CID 171763234
1-[2-(2-propylphenoxy)ethyl]pyrrolidine
CID 173254301
ethyl N-[4-(2-piperidin-1-ylethoxy)phenyl]carbamate;hydrochloride
CID 24836577
1-[2-(2-butylphenoxy)ethyl]piperidine
CID 5129730
ethyl 2-amino-3-[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]propanoate
CID 170886092

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]phenoxy]ethylamino]acetate?
The IUPAC name of ethyl 2-[2-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]phenoxy]ethylamino]acetate (CID 173292710) is ethyl 2-[2-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]phenoxy]ethylamino]acetate.
What is the SMILES notation for ethyl 2-[2-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]phenoxy]ethylamino]acetate?
The canonical SMILES for ethyl 2-[2-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]phenoxy]ethylamino]acetate is CCOC(=O)CNCCOc1ccccc1Cc1ccc(OCCN2CCCC2)cc1.
What is the InChIKey of ethyl 2-[2-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]phenoxy]ethylamino]acetate?
The InChIKey is KISRSVTYFZMGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O4/c1-2-29-25(28)20-26-13-17-31-24-8-4-3-7-22(24)19-21-9-11-23(12-10-21)30-18-16-27-14-5-6-15-27/h3-4,7-12,26H,2,5-6,13-20H2,1H3.
What are the key properties of ethyl 2-[2-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]phenoxy]ethylamino]acetate?
ethyl 2-[2-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]phenoxy]ethylamino]acetate has a molecular weight of 426.56 g/mol, XLogP of 3.28, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]phenoxy]ethylamino]acetate is sourced from PubChem (CID 173292710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).