methyl 2-[2-ethoxy-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)phenoxy]acetate

C20H29N3O5 — CID 120997687

IUPACmethyl 2-[2-ethoxy-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)phenoxy]acetate
SMILESCCOc1cc(C(=O)N2CCC(N3CCNCC3)C2)ccc1OCC(=O)OC
InChIInChI=1S/C20H29N3O5/c1-3-27-18-12-15(4-5-17(18)28-14-19(24)26-2)20(25)23-9-6-16(13-23)22-10-7-21-8-11-22/h4-5,12,16,21H,3,6-11,13-14H2,1-2H3
InChIKeyQOGHEFBDEMEEOQ-UHFFFAOYSA-N
MW391.47 g/mol
LogP0.76
Rot. Bonds7

About methyl 2-[2-ethoxy-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)phenoxy]acetate

methyl 2-[2-ethoxy-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)phenoxy]acetate (PubChem CID 120997687) has the molecular formula C20H29N3O5 and a molecular weight of 391.47 g/mol. Its IUPAC name is methyl 2-[2-ethoxy-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-ethoxy-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)phenoxy]acetate
PubChem CID120997687
Molecular FormulaC20H29N3O5
Molecular Weight391.47 g/mol
Exact Mass391.21
IUPAC Namemethyl 2-[2-ethoxy-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)phenoxy]acetate
SMILESCCOc1cc(C(=O)N2CCC(N3CCNCC3)C2)ccc1OCC(=O)OC
InChIInChI=1S/C20H29N3O5/c1-3-27-18-12-15(4-5-17(18)28-14-19(24)26-2)20(25)23-9-6-16(13-23)22-10-7-21-8-11-22/h4-5,12,16,21H,3,6-11,13-14H2,1-2H3
InChIKeyQOGHEFBDEMEEOQ-UHFFFAOYSA-N
XLogP0.76
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3,4-dipropoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120996429
(3,4-dipropoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120996428
(3-ethoxy-4-methylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120994361
(3,4-diethoxyphenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119400534
(3,4-diethoxyphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62348611
(3-ethoxy-4-methoxyphenyl)-piperazin-1-ylmethanone
CID 39260978
methyl 2-[2,6-dimethyl-4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]phenoxy]acetate
CID 120967454
methyl 2-[2,6-dimethyl-4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]phenoxy]acetate;hydrochloride
CID 120967453
(3,4-diethoxyphenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119560243
(3-ethoxy-4-methoxyphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62371667
(3-piperazin-1-ylpyrrolidin-1-yl)-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methanone;hydrochloride
CID 120994357
(3-ethoxy-4-methoxyphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261492

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-ethoxy-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)phenoxy]acetate?
The IUPAC name of methyl 2-[2-ethoxy-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)phenoxy]acetate (CID 120997687) is methyl 2-[2-ethoxy-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)phenoxy]acetate.
What is the SMILES notation for methyl 2-[2-ethoxy-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)phenoxy]acetate?
The canonical SMILES for methyl 2-[2-ethoxy-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)phenoxy]acetate is CCOc1cc(C(=O)N2CCC(N3CCNCC3)C2)ccc1OCC(=O)OC.
What is the InChIKey of methyl 2-[2-ethoxy-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)phenoxy]acetate?
The InChIKey is QOGHEFBDEMEEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O5/c1-3-27-18-12-15(4-5-17(18)28-14-19(24)26-2)20(25)23-9-6-16(13-23)22-10-7-21-8-11-22/h4-5,12,16,21H,3,6-11,13-14H2,1-2H3.
What are the key properties of methyl 2-[2-ethoxy-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)phenoxy]acetate?
methyl 2-[2-ethoxy-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)phenoxy]acetate has a molecular weight of 391.47 g/mol, XLogP of 0.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-ethoxy-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)phenoxy]acetate is sourced from PubChem (CID 120997687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).