bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-piperidin-1-ylacetate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-piperidin-1-ylacetic acid;dihydrochloride

C63H96Cl3N3O12 — CID 167601150

IUPACbis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-piperidin-1-ylacetate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-piperidin-1-ylacetic acid;dihydrochloride
SMILESCC(C)c1cccc(C(C)C)c1OC(=O)CCl.CC(C)c1cccc(C(C)C)c1OC(=O)COC(=O)CN1CCCCC1.CC(C)c1cccc(C(C)C)c1OC(=O)COC(=O)CN1CCCCC1.Cl.Cl.O=C(O)CN1CCCCC1
InChIInChI=1S/2C21H31NO4.C14H19ClO2.C7H13NO2.2ClH/c2*1-15(2)17-9-8-10-18(16(3)4)21(17)26-20(24)14-25-19(23)13-22-11-6-5-7-12-22;1-9(2)11-6-5-7-12(10(3)4)14(11)17-13(16)8-15;9-7(10)6-8-4-2-1-3-5-8;;/h2*8-10,15-16H,5-7,11-14H2,1-4H3;5-7,9-10H,8H2,1-4H3;1-6H2,(H,9,10);2*1H
InChIKeyGWQRFBLXECCELK-UHFFFAOYSA-N
MW1193.83 g/mol
LogP13.21
Rot. Bonds20

About bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-piperidin-1-ylacetate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-piperidin-1-ylacetic acid;dihydrochloride

bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-piperidin-1-ylacetate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-piperidin-1-ylacetic acid;dihydrochloride (PubChem CID 167601150) has the molecular formula C63H96Cl3N3O12 and a molecular weight of 1193.83 g/mol. Its IUPAC name is bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-piperidin-1-ylacetate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-piperidin-1-ylacetic acid;dihydrochloride.

Molecular Properties

Compound Namebis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-piperidin-1-ylacetate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-piperidin-1-ylacetic acid;dihydrochloride
PubChem CID167601150
Molecular FormulaC63H96Cl3N3O12
Molecular Weight1193.83 g/mol
Exact Mass1191.61
IUPAC Namebis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-piperidin-1-ylacetate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-piperidin-1-ylacetic acid;dihydrochloride
SMILESCC(C)c1cccc(C(C)C)c1OC(=O)CCl.CC(C)c1cccc(C(C)C)c1OC(=O)COC(=O)CN1CCCCC1.CC(C)c1cccc(C(C)C)c1OC(=O)COC(=O)CN1CCCCC1.Cl.Cl.O=C(O)CN1CCCCC1
InChIInChI=1S/2C21H31NO4.C14H19ClO2.C7H13NO2.2ClH/c2*1-15(2)17-9-8-10-18(16(3)4)21(17)26-20(24)14-25-19(23)13-22-11-6-5-7-12-22;1-9(2)11-6-5-7-12(10(3)4)14(11)17-13(16)8-15;9-7(10)6-8-4-2-1-3-5-8;;/h2*8-10,15-16H,5-7,11-14H2,1-4H3;5-7,9-10H,8H2,1-4H3;1-6H2,(H,9,10);2*1H
InChIKeyGWQRFBLXECCELK-UHFFFAOYSA-N
XLogP13.21
TPSA178.52 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001193.83
LogP ≤ 513.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-piperidin-1-ylacetate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-piperidin-1-ylacetic acid;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-piperidin-1-ylacetate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-piperidin-1-ylacetic acid;dihydrochloride?
The IUPAC name of bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-piperidin-1-ylacetate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-piperidin-1-ylacetic acid;dihydrochloride (CID 167601150) is bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-piperidin-1-ylacetate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-piperidin-1-ylacetic acid;dihydrochloride.
What is the SMILES notation for bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-piperidin-1-ylacetate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-piperidin-1-ylacetic acid;dihydrochloride?
The canonical SMILES for bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-piperidin-1-ylacetate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-piperidin-1-ylacetic acid;dihydrochloride is CC(C)c1cccc(C(C)C)c1OC(=O)CCl.CC(C)c1cccc(C(C)C)c1OC(=O)COC(=O)CN1CCCCC1.CC(C)c1cccc(C(C)C)c1OC(=O)COC(=O)CN1CCCCC1.Cl.Cl.O=C(O)CN1CCCCC1.
What is the InChIKey of bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-piperidin-1-ylacetate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-piperidin-1-ylacetic acid;dihydrochloride?
The InChIKey is GWQRFBLXECCELK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H31NO4.C14H19ClO2.C7H13NO2.2ClH/c2*1-15(2)17-9-8-10-18(16(3)4)21(17)26-20(24)14-25-19(23)13-22-11-6-5-7-12-22;1-9(2)11-6-5-7-12(10(3)4)14(11)17-13(16)8-15;9-7(10)6-8-4-2-1-3-5-8;;/h2*8-10,15-16H,5-7,11-14H2,1-4H3;5-7,9-10H,8H2,1-4H3;1-6H2,(H,9,10);2*1H.
What are the key properties of bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-piperidin-1-ylacetate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-piperidin-1-ylacetic acid;dihydrochloride?
bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-piperidin-1-ylacetate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-piperidin-1-ylacetic acid;dihydrochloride has a molecular weight of 1193.83 g/mol, XLogP of 13.21, 20 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-piperidin-1-ylacetate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-piperidin-1-ylacetic acid;dihydrochloride is sourced from PubChem (CID 167601150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).