ethyl 2-[(2-hydroxyacetyl)-[2-[[4-(piperidin-4-ylmethoxy)piperidine-1-carbonyl]amino]ethyl]amino]acetate;hydrochloride

C20H37ClN4O6 — CID 67800590

IUPACethyl 2-[(2-hydroxyacetyl)-[2-[[4-(piperidin-4-ylmethoxy)piperidine-1-carbonyl]amino]ethyl]amino]acetate;hydrochloride
SMILESCCOC(=O)CN(CCNC(=O)N1CCC(OCC2CCNCC2)CC1)C(=O)CO.Cl
InChIInChI=1S/C20H36N4O6.ClH/c1-2-29-19(27)13-24(18(26)14-25)12-9-22-20(28)23-10-5-17(6-11-23)30-15-16-3-7-21-8-4-16;/h16-17,21,25H,2-15H2,1H3,(H,22,28);1H
InChIKeyQNROISJEICTJAK-UHFFFAOYSA-N
MW464.99 g/mol
LogP-0.02
Rot. Bonds10

About ethyl 2-[(2-hydroxyacetyl)-[2-[[4-(piperidin-4-ylmethoxy)piperidine-1-carbonyl]amino]ethyl]amino]acetate;hydrochloride

ethyl 2-[(2-hydroxyacetyl)-[2-[[4-(piperidin-4-ylmethoxy)piperidine-1-carbonyl]amino]ethyl]amino]acetate;hydrochloride (PubChem CID 67800590) has the molecular formula C20H37ClN4O6 and a molecular weight of 464.99 g/mol. Its IUPAC name is ethyl 2-[(2-hydroxyacetyl)-[2-[[4-(piperidin-4-ylmethoxy)piperidine-1-carbonyl]amino]ethyl]amino]acetate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-[(2-hydroxyacetyl)-[2-[[4-(piperidin-4-ylmethoxy)piperidine-1-carbonyl]amino]ethyl]amino]acetate;hydrochloride
PubChem CID67800590
Molecular FormulaC20H37ClN4O6
Molecular Weight464.99 g/mol
Exact Mass464.24
IUPAC Nameethyl 2-[(2-hydroxyacetyl)-[2-[[4-(piperidin-4-ylmethoxy)piperidine-1-carbonyl]amino]ethyl]amino]acetate;hydrochloride
SMILESCCOC(=O)CN(CCNC(=O)N1CCC(OCC2CCNCC2)CC1)C(=O)CO.Cl
InChIInChI=1S/C20H36N4O6.ClH/c1-2-29-19(27)13-24(18(26)14-25)12-9-22-20(28)23-10-5-17(6-11-23)30-15-16-3-7-21-8-4-16;/h16-17,21,25H,2-15H2,1H3,(H,22,28);1H
InChIKeyQNROISJEICTJAK-UHFFFAOYSA-N
XLogP-0.02
TPSA120.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.99
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-hydroxyacetyl)-[2-[[4-(piperidin-4-ylmethoxy)piperidine-1-carbonyl]amino]ethyl]amino]acetate;hydrochloride?
The IUPAC name of ethyl 2-[(2-hydroxyacetyl)-[2-[[4-(piperidin-4-ylmethoxy)piperidine-1-carbonyl]amino]ethyl]amino]acetate;hydrochloride (CID 67800590) is ethyl 2-[(2-hydroxyacetyl)-[2-[[4-(piperidin-4-ylmethoxy)piperidine-1-carbonyl]amino]ethyl]amino]acetate;hydrochloride.
What is the SMILES notation for ethyl 2-[(2-hydroxyacetyl)-[2-[[4-(piperidin-4-ylmethoxy)piperidine-1-carbonyl]amino]ethyl]amino]acetate;hydrochloride?
The canonical SMILES for ethyl 2-[(2-hydroxyacetyl)-[2-[[4-(piperidin-4-ylmethoxy)piperidine-1-carbonyl]amino]ethyl]amino]acetate;hydrochloride is CCOC(=O)CN(CCNC(=O)N1CCC(OCC2CCNCC2)CC1)C(=O)CO.Cl.
What is the InChIKey of ethyl 2-[(2-hydroxyacetyl)-[2-[[4-(piperidin-4-ylmethoxy)piperidine-1-carbonyl]amino]ethyl]amino]acetate;hydrochloride?
The InChIKey is QNROISJEICTJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O6.ClH/c1-2-29-19(27)13-24(18(26)14-25)12-9-22-20(28)23-10-5-17(6-11-23)30-15-16-3-7-21-8-4-16;/h16-17,21,25H,2-15H2,1H3,(H,22,28);1H.
What are the key properties of ethyl 2-[(2-hydroxyacetyl)-[2-[[4-(piperidin-4-ylmethoxy)piperidine-1-carbonyl]amino]ethyl]amino]acetate;hydrochloride?
ethyl 2-[(2-hydroxyacetyl)-[2-[[4-(piperidin-4-ylmethoxy)piperidine-1-carbonyl]amino]ethyl]amino]acetate;hydrochloride has a molecular weight of 464.99 g/mol, XLogP of -0.02, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-hydroxyacetyl)-[2-[[4-(piperidin-4-ylmethoxy)piperidine-1-carbonyl]amino]ethyl]amino]acetate;hydrochloride is sourced from PubChem (CID 67800590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).