2-[(2-ethoxy-2-oxoethyl)-[2-[[4-(piperidin-4-ylmethoxy)piperidine-1-carbonyl]amino]ethyl]amino]acetic acid;dihydrochloride

C20H38Cl2N4O6 — CID 67802987

IUPAC2-[(2-ethoxy-2-oxoethyl)-[2-[[4-(piperidin-4-ylmethoxy)piperidine-1-carbonyl]amino]ethyl]amino]acetic acid;dihydrochloride
SMILESCCOC(=O)CN(CCNC(=O)N1CCC(OCC2CCNCC2)CC1)CC(=O)O.Cl.Cl
InChIInChI=1S/C20H36N4O6.2ClH/c1-2-29-19(27)14-23(13-18(25)26)12-9-22-20(28)24-10-5-17(6-11-24)30-15-16-3-7-21-8-4-16;;/h16-17,21H,2-15H2,1H3,(H,22,28)(H,25,26);2*1H
InChIKeyZRKAJENSYTXSHW-UHFFFAOYSA-N
MW501.45 g/mol
LogP0.97
Rot. Bonds11

About 2-[(2-ethoxy-2-oxoethyl)-[2-[[4-(piperidin-4-ylmethoxy)piperidine-1-carbonyl]amino]ethyl]amino]acetic acid;dihydrochloride

2-[(2-ethoxy-2-oxoethyl)-[2-[[4-(piperidin-4-ylmethoxy)piperidine-1-carbonyl]amino]ethyl]amino]acetic acid;dihydrochloride (PubChem CID 67802987) has the molecular formula C20H38Cl2N4O6 and a molecular weight of 501.45 g/mol. Its IUPAC name is 2-[(2-ethoxy-2-oxoethyl)-[2-[[4-(piperidin-4-ylmethoxy)piperidine-1-carbonyl]amino]ethyl]amino]acetic acid;dihydrochloride.

Molecular Properties

Compound Name2-[(2-ethoxy-2-oxoethyl)-[2-[[4-(piperidin-4-ylmethoxy)piperidine-1-carbonyl]amino]ethyl]amino]acetic acid;dihydrochloride
PubChem CID67802987
Molecular FormulaC20H38Cl2N4O6
Molecular Weight501.45 g/mol
Exact Mass500.22
IUPAC Name2-[(2-ethoxy-2-oxoethyl)-[2-[[4-(piperidin-4-ylmethoxy)piperidine-1-carbonyl]amino]ethyl]amino]acetic acid;dihydrochloride
SMILESCCOC(=O)CN(CCNC(=O)N1CCC(OCC2CCNCC2)CC1)CC(=O)O.Cl.Cl
InChIInChI=1S/C20H36N4O6.2ClH/c1-2-29-19(27)14-23(13-18(25)26)12-9-22-20(28)24-10-5-17(6-11-24)30-15-16-3-7-21-8-4-16;;/h16-17,21H,2-15H2,1H3,(H,22,28)(H,25,26);2*1H
InChIKeyZRKAJENSYTXSHW-UHFFFAOYSA-N
XLogP0.97
TPSA120.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.45
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethoxy-2-oxoethyl)-[2-[[4-(piperidin-4-ylmethoxy)piperidine-1-carbonyl]amino]ethyl]amino]acetic acid;dihydrochloride?
The IUPAC name of 2-[(2-ethoxy-2-oxoethyl)-[2-[[4-(piperidin-4-ylmethoxy)piperidine-1-carbonyl]amino]ethyl]amino]acetic acid;dihydrochloride (CID 67802987) is 2-[(2-ethoxy-2-oxoethyl)-[2-[[4-(piperidin-4-ylmethoxy)piperidine-1-carbonyl]amino]ethyl]amino]acetic acid;dihydrochloride.
What is the SMILES notation for 2-[(2-ethoxy-2-oxoethyl)-[2-[[4-(piperidin-4-ylmethoxy)piperidine-1-carbonyl]amino]ethyl]amino]acetic acid;dihydrochloride?
The canonical SMILES for 2-[(2-ethoxy-2-oxoethyl)-[2-[[4-(piperidin-4-ylmethoxy)piperidine-1-carbonyl]amino]ethyl]amino]acetic acid;dihydrochloride is CCOC(=O)CN(CCNC(=O)N1CCC(OCC2CCNCC2)CC1)CC(=O)O.Cl.Cl.
What is the InChIKey of 2-[(2-ethoxy-2-oxoethyl)-[2-[[4-(piperidin-4-ylmethoxy)piperidine-1-carbonyl]amino]ethyl]amino]acetic acid;dihydrochloride?
The InChIKey is ZRKAJENSYTXSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O6.2ClH/c1-2-29-19(27)14-23(13-18(25)26)12-9-22-20(28)24-10-5-17(6-11-24)30-15-16-3-7-21-8-4-16;;/h16-17,21H,2-15H2,1H3,(H,22,28)(H,25,26);2*1H.
What are the key properties of 2-[(2-ethoxy-2-oxoethyl)-[2-[[4-(piperidin-4-ylmethoxy)piperidine-1-carbonyl]amino]ethyl]amino]acetic acid;dihydrochloride?
2-[(2-ethoxy-2-oxoethyl)-[2-[[4-(piperidin-4-ylmethoxy)piperidine-1-carbonyl]amino]ethyl]amino]acetic acid;dihydrochloride has a molecular weight of 501.45 g/mol, XLogP of 0.97, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethoxy-2-oxoethyl)-[2-[[4-(piperidin-4-ylmethoxy)piperidine-1-carbonyl]amino]ethyl]amino]acetic acid;dihydrochloride is sourced from PubChem (CID 67802987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).