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

C18H36Cl2N4O4 — CID 67803021

IUPACethyl 2-[2-[[4-(piperidin-4-ylmethoxy)piperidine-1-carbonyl]amino]ethylamino]acetate;dihydrochloride
SMILESCCOC(=O)CNCCNC(=O)N1CCC(OCC2CCNCC2)CC1.Cl.Cl
InChIInChI=1S/C18H34N4O4.2ClH/c1-2-25-17(23)13-20-9-10-21-18(24)22-11-5-16(6-12-22)26-14-15-3-7-19-8-4-15;;/h15-16,19-20H,2-14H2,1H3,(H,21,24);2*1H
InChIKeyVHEXJKRVVIXALE-UHFFFAOYSA-N
MW443.42 g/mol
LogP1.17
Rot. Bonds9

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

ethyl 2-[2-[[4-(piperidin-4-ylmethoxy)piperidine-1-carbonyl]amino]ethylamino]acetate;dihydrochloride (PubChem CID 67803021) has the molecular formula C18H36Cl2N4O4 and a molecular weight of 443.42 g/mol. Its IUPAC name is ethyl 2-[2-[[4-(piperidin-4-ylmethoxy)piperidine-1-carbonyl]amino]ethylamino]acetate;dihydrochloride.

Molecular Properties

Compound Nameethyl 2-[2-[[4-(piperidin-4-ylmethoxy)piperidine-1-carbonyl]amino]ethylamino]acetate;dihydrochloride
PubChem CID67803021
Molecular FormulaC18H36Cl2N4O4
Molecular Weight443.42 g/mol
Exact Mass442.21
IUPAC Nameethyl 2-[2-[[4-(piperidin-4-ylmethoxy)piperidine-1-carbonyl]amino]ethylamino]acetate;dihydrochloride
SMILESCCOC(=O)CNCCNC(=O)N1CCC(OCC2CCNCC2)CC1.Cl.Cl
InChIInChI=1S/C18H34N4O4.2ClH/c1-2-25-17(23)13-20-9-10-21-18(24)22-11-5-16(6-12-22)26-14-15-3-7-19-8-4-15;;/h15-16,19-20H,2-14H2,1H3,(H,21,24);2*1H
InChIKeyVHEXJKRVVIXALE-UHFFFAOYSA-N
XLogP1.17
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.42
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[4-(piperidin-4-ylmethoxy)piperidine-1-carbonyl]amino]ethylamino]acetate;dihydrochloride?
The IUPAC name of ethyl 2-[2-[[4-(piperidin-4-ylmethoxy)piperidine-1-carbonyl]amino]ethylamino]acetate;dihydrochloride (CID 67803021) is ethyl 2-[2-[[4-(piperidin-4-ylmethoxy)piperidine-1-carbonyl]amino]ethylamino]acetate;dihydrochloride.
What is the SMILES notation for ethyl 2-[2-[[4-(piperidin-4-ylmethoxy)piperidine-1-carbonyl]amino]ethylamino]acetate;dihydrochloride?
The canonical SMILES for ethyl 2-[2-[[4-(piperidin-4-ylmethoxy)piperidine-1-carbonyl]amino]ethylamino]acetate;dihydrochloride is CCOC(=O)CNCCNC(=O)N1CCC(OCC2CCNCC2)CC1.Cl.Cl.
What is the InChIKey of ethyl 2-[2-[[4-(piperidin-4-ylmethoxy)piperidine-1-carbonyl]amino]ethylamino]acetate;dihydrochloride?
The InChIKey is VHEXJKRVVIXALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N4O4.2ClH/c1-2-25-17(23)13-20-9-10-21-18(24)22-11-5-16(6-12-22)26-14-15-3-7-19-8-4-15;;/h15-16,19-20H,2-14H2,1H3,(H,21,24);2*1H.
What are the key properties of ethyl 2-[2-[[4-(piperidin-4-ylmethoxy)piperidine-1-carbonyl]amino]ethylamino]acetate;dihydrochloride?
ethyl 2-[2-[[4-(piperidin-4-ylmethoxy)piperidine-1-carbonyl]amino]ethylamino]acetate;dihydrochloride has a molecular weight of 443.42 g/mol, XLogP of 1.17, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[4-(piperidin-4-ylmethoxy)piperidine-1-carbonyl]amino]ethylamino]acetate;dihydrochloride is sourced from PubChem (CID 67803021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).