bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 1-methylpiperidine-2-carboxylate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;1-methylpiperidine-2-carboxylic acid;dihydrochloride

C63H96Cl3N3O12 — CID 167550989

IUPACbis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 1-methylpiperidine-2-carboxylate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;1-methylpiperidine-2-carboxylic acid;dihydrochloride
SMILESCC(C)c1cccc(C(C)C)c1OC(=O)CCl.CC(C)c1cccc(C(C)C)c1OC(=O)COC(=O)C1CCCCN1C.CC(C)c1cccc(C(C)C)c1OC(=O)COC(=O)C1CCCCN1C.CN1CCCCC1C(=O)O.Cl.Cl
InChIInChI=1S/2C21H31NO4.C14H19ClO2.C7H13NO2.2ClH/c2*1-14(2)16-9-8-10-17(15(3)4)20(16)26-19(23)13-25-21(24)18-11-6-7-12-22(18)5;1-9(2)11-6-5-7-12(10(3)4)14(11)17-13(16)8-15;1-8-5-3-2-4-6(8)7(9)10;;/h2*8-10,14-15,18H,6-7,11-13H2,1-5H3;5-7,9-10H,8H2,1-4H3;6H,2-5H2,1H3,(H,9,10);2*1H
InChIKeyGRGKMGKWDYVLMI-UHFFFAOYSA-N
MW1193.83 g/mol
LogP13.21
Rot. Bonds17

About bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 1-methylpiperidine-2-carboxylate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;1-methylpiperidine-2-carboxylic acid;dihydrochloride

bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 1-methylpiperidine-2-carboxylate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;1-methylpiperidine-2-carboxylic acid;dihydrochloride (PubChem CID 167550989) 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] 1-methylpiperidine-2-carboxylate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;1-methylpiperidine-2-carboxylic acid;dihydrochloride.

Molecular Properties

Compound Namebis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 1-methylpiperidine-2-carboxylate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;1-methylpiperidine-2-carboxylic acid;dihydrochloride
PubChem CID167550989
Molecular FormulaC63H96Cl3N3O12
Molecular Weight1193.83 g/mol
Exact Mass1191.61
IUPAC Namebis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 1-methylpiperidine-2-carboxylate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;1-methylpiperidine-2-carboxylic acid;dihydrochloride
SMILESCC(C)c1cccc(C(C)C)c1OC(=O)CCl.CC(C)c1cccc(C(C)C)c1OC(=O)COC(=O)C1CCCCN1C.CC(C)c1cccc(C(C)C)c1OC(=O)COC(=O)C1CCCCN1C.CN1CCCCC1C(=O)O.Cl.Cl
InChIInChI=1S/2C21H31NO4.C14H19ClO2.C7H13NO2.2ClH/c2*1-14(2)16-9-8-10-17(15(3)4)20(16)26-19(23)13-25-21(24)18-11-6-7-12-22(18)5;1-9(2)11-6-5-7-12(10(3)4)14(11)17-13(16)8-15;1-8-5-3-2-4-6(8)7(9)10;;/h2*8-10,14-15,18H,6-7,11-13H2,1-5H3;5-7,9-10H,8H2,1-4H3;6H,2-5H2,1H3,(H,9,10);2*1H
InChIKeyGRGKMGKWDYVLMI-UHFFFAOYSA-N
XLogP13.21
TPSA178.52 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds17
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'}

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Frequently Asked Questions

What is the IUPAC name of bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 1-methylpiperidine-2-carboxylate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;1-methylpiperidine-2-carboxylic acid;dihydrochloride?
The IUPAC name of bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 1-methylpiperidine-2-carboxylate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;1-methylpiperidine-2-carboxylic acid;dihydrochloride (CID 167550989) is bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 1-methylpiperidine-2-carboxylate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;1-methylpiperidine-2-carboxylic acid;dihydrochloride.
What is the SMILES notation for bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 1-methylpiperidine-2-carboxylate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;1-methylpiperidine-2-carboxylic acid;dihydrochloride?
The canonical SMILES for bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 1-methylpiperidine-2-carboxylate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;1-methylpiperidine-2-carboxylic acid;dihydrochloride is CC(C)c1cccc(C(C)C)c1OC(=O)CCl.CC(C)c1cccc(C(C)C)c1OC(=O)COC(=O)C1CCCCN1C.CC(C)c1cccc(C(C)C)c1OC(=O)COC(=O)C1CCCCN1C.CN1CCCCC1C(=O)O.Cl.Cl.
What is the InChIKey of bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 1-methylpiperidine-2-carboxylate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;1-methylpiperidine-2-carboxylic acid;dihydrochloride?
The InChIKey is GRGKMGKWDYVLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H31NO4.C14H19ClO2.C7H13NO2.2ClH/c2*1-14(2)16-9-8-10-17(15(3)4)20(16)26-19(23)13-25-21(24)18-11-6-7-12-22(18)5;1-9(2)11-6-5-7-12(10(3)4)14(11)17-13(16)8-15;1-8-5-3-2-4-6(8)7(9)10;;/h2*8-10,14-15,18H,6-7,11-13H2,1-5H3;5-7,9-10H,8H2,1-4H3;6H,2-5H2,1H3,(H,9,10);2*1H.
What are the key properties of bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 1-methylpiperidine-2-carboxylate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;1-methylpiperidine-2-carboxylic acid;dihydrochloride?
bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 1-methylpiperidine-2-carboxylate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;1-methylpiperidine-2-carboxylic acid;dihydrochloride has a molecular weight of 1193.83 g/mol, XLogP of 13.21, 17 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] 1-methylpiperidine-2-carboxylate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;1-methylpiperidine-2-carboxylic acid;dihydrochloride is sourced from PubChem (CID 167550989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).