2-[2-ethoxy-4-[[(4-hydroxypyrrolidin-3-yl)methylamino]methyl]phenoxy]-1-piperidin-1-ylethanone;hydrochloride

C21H34ClN3O4 — CID 120962274

IUPAC2-[2-ethoxy-4-[[(4-hydroxypyrrolidin-3-yl)methylamino]methyl]phenoxy]-1-piperidin-1-ylethanone;hydrochloride
SMILESCCOc1cc(CNCC2CNCC2O)ccc1OCC(=O)N1CCCCC1.Cl
InChIInChI=1S/C21H33N3O4.ClH/c1-2-27-20-10-16(11-22-12-17-13-23-14-18(17)25)6-7-19(20)28-15-21(26)24-8-4-3-5-9-24;/h6-7,10,17-18,22-23,25H,2-5,8-9,11-15H2,1H3;1H
InChIKeyJDJSUYCXGSBKDI-UHFFFAOYSA-N
MW427.97 g/mol
LogP1.57
Rot. Bonds9

About 2-[2-ethoxy-4-[[(4-hydroxypyrrolidin-3-yl)methylamino]methyl]phenoxy]-1-piperidin-1-ylethanone;hydrochloride

2-[2-ethoxy-4-[[(4-hydroxypyrrolidin-3-yl)methylamino]methyl]phenoxy]-1-piperidin-1-ylethanone;hydrochloride (PubChem CID 120962274) has the molecular formula C21H34ClN3O4 and a molecular weight of 427.97 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[[(4-hydroxypyrrolidin-3-yl)methylamino]methyl]phenoxy]-1-piperidin-1-ylethanone;hydrochloride.

Molecular Properties

Compound Name2-[2-ethoxy-4-[[(4-hydroxypyrrolidin-3-yl)methylamino]methyl]phenoxy]-1-piperidin-1-ylethanone;hydrochloride
PubChem CID120962274
Molecular FormulaC21H34ClN3O4
Molecular Weight427.97 g/mol
Exact Mass427.22
IUPAC Name2-[2-ethoxy-4-[[(4-hydroxypyrrolidin-3-yl)methylamino]methyl]phenoxy]-1-piperidin-1-ylethanone;hydrochloride
SMILESCCOc1cc(CNCC2CNCC2O)ccc1OCC(=O)N1CCCCC1.Cl
InChIInChI=1S/C21H33N3O4.ClH/c1-2-27-20-10-16(11-22-12-17-13-23-14-18(17)25)6-7-19(20)28-15-21(26)24-8-4-3-5-9-24;/h6-7,10,17-18,22-23,25H,2-5,8-9,11-15H2,1H3;1H
InChIKeyJDJSUYCXGSBKDI-UHFFFAOYSA-N
XLogP1.57
TPSA83.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.97
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[2-ethoxy-4-[[(4-hydroxypyrrolidin-3-yl)methylamino]methyl]phenoxy]-1-piperidin-1-ylethanone;hydrochloride with MolForge

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Related Compounds

2-[2-ethoxy-4-[[(4-hydroxypyrrolidin-3-yl)methylamino]methyl]phenoxy]-1-piperidin-1-ylethanone
CID 120962275
4-[[(3-ethoxy-4-propoxyphenyl)methylamino]methyl]pyrrolidin-3-ol
CID 120963111
4-[[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride
CID 120962652
2-[2-ethoxy-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenoxy]-1-piperidin-1-ylethanone
CID 47624012
2-[4-(aminomethyl)-2-ethoxyphenoxy]-1-piperidin-1-ylethanone
CID 28967218
4-[[(3-methoxy-4-propoxyphenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride
CID 120962016
2-[2-ethoxy-4-[(1-phenylethylamino)methyl]phenoxy]-1-piperidin-1-ylethanone
CID 119163603
2-[4-[[[(3R)-1,1-dioxothiolan-3-yl]amino]methyl]-2-ethoxyphenoxy]-1-piperidin-1-ylethanone
CID 39965932
2-[4-(azocane-1-carbonyl)-2-ethoxyphenoxy]-1-piperidin-1-ylethanone
CID 112793126
3-ethoxy-N-[[3-(ethylcarbamoyl)phenyl]methyl]-4-(2-oxo-2-piperidin-1-ylethoxy)benzamide
CID 55724935
4-[[(4-methoxy-3-phenylmethoxyphenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride
CID 120962110
2-(2-ethoxyphenoxy)-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide;hydrochloride
CID 120948074

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-4-[[(4-hydroxypyrrolidin-3-yl)methylamino]methyl]phenoxy]-1-piperidin-1-ylethanone;hydrochloride?
The IUPAC name of 2-[2-ethoxy-4-[[(4-hydroxypyrrolidin-3-yl)methylamino]methyl]phenoxy]-1-piperidin-1-ylethanone;hydrochloride (CID 120962274) is 2-[2-ethoxy-4-[[(4-hydroxypyrrolidin-3-yl)methylamino]methyl]phenoxy]-1-piperidin-1-ylethanone;hydrochloride.
What is the SMILES notation for 2-[2-ethoxy-4-[[(4-hydroxypyrrolidin-3-yl)methylamino]methyl]phenoxy]-1-piperidin-1-ylethanone;hydrochloride?
The canonical SMILES for 2-[2-ethoxy-4-[[(4-hydroxypyrrolidin-3-yl)methylamino]methyl]phenoxy]-1-piperidin-1-ylethanone;hydrochloride is CCOc1cc(CNCC2CNCC2O)ccc1OCC(=O)N1CCCCC1.Cl.
What is the InChIKey of 2-[2-ethoxy-4-[[(4-hydroxypyrrolidin-3-yl)methylamino]methyl]phenoxy]-1-piperidin-1-ylethanone;hydrochloride?
The InChIKey is JDJSUYCXGSBKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O4.ClH/c1-2-27-20-10-16(11-22-12-17-13-23-14-18(17)25)6-7-19(20)28-15-21(26)24-8-4-3-5-9-24;/h6-7,10,17-18,22-23,25H,2-5,8-9,11-15H2,1H3;1H.
What are the key properties of 2-[2-ethoxy-4-[[(4-hydroxypyrrolidin-3-yl)methylamino]methyl]phenoxy]-1-piperidin-1-ylethanone;hydrochloride?
2-[2-ethoxy-4-[[(4-hydroxypyrrolidin-3-yl)methylamino]methyl]phenoxy]-1-piperidin-1-ylethanone;hydrochloride has a molecular weight of 427.97 g/mol, XLogP of 1.57, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-4-[[(4-hydroxypyrrolidin-3-yl)methylamino]methyl]phenoxy]-1-piperidin-1-ylethanone;hydrochloride is sourced from PubChem (CID 120962274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).