bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-(4-methylpiperazin-1-yl)acetate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-(4-methylpiperazin-1-yl)acetic acid;hydrochloride

C63H98Cl2N6O12 — CID 167687619

IUPACbis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-(4-methylpiperazin-1-yl)acetate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-(4-methylpiperazin-1-yl)acetic acid;hydrochloride
SMILESCC(C)c1cccc(C(C)C)c1OC(=O)CCl.CC(C)c1cccc(C(C)C)c1OC(=O)COC(=O)CN1CCN(C)CC1.CC(C)c1cccc(C(C)C)c1OC(=O)COC(=O)CN1CCN(C)CC1.CN1CCN(CC(=O)O)CC1.Cl
InChIInChI=1S/2C21H32N2O4.C14H19ClO2.C7H14N2O2.ClH/c2*1-15(2)17-7-6-8-18(16(3)4)21(17)27-20(25)14-26-19(24)13-23-11-9-22(5)10-12-23;1-9(2)11-6-5-7-12(10(3)4)14(11)17-13(16)8-15;1-8-2-4-9(5-3-8)6-7(10)11;/h2*6-8,15-16H,9-14H2,1-5H3;5-7,9-10H,8H2,1-4H3;2-6H2,1H3,(H,10,11);1H
InChIKeyHXGIZJGYQQCTDM-UHFFFAOYSA-N
MW1202.41 g/mol
LogP9.08
Rot. Bonds20

About bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-(4-methylpiperazin-1-yl)acetate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-(4-methylpiperazin-1-yl)acetic acid;hydrochloride

bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-(4-methylpiperazin-1-yl)acetate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-(4-methylpiperazin-1-yl)acetic acid;hydrochloride (PubChem CID 167687619) has the molecular formula C63H98Cl2N6O12 and a molecular weight of 1202.41 g/mol. Its IUPAC name is bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-(4-methylpiperazin-1-yl)acetate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-(4-methylpiperazin-1-yl)acetic acid;hydrochloride.

Molecular Properties

Compound Namebis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-(4-methylpiperazin-1-yl)acetate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-(4-methylpiperazin-1-yl)acetic acid;hydrochloride
PubChem CID167687619
Molecular FormulaC63H98Cl2N6O12
Molecular Weight1202.41 g/mol
Exact Mass1200.66
IUPAC Namebis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-(4-methylpiperazin-1-yl)acetate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-(4-methylpiperazin-1-yl)acetic acid;hydrochloride
SMILESCC(C)c1cccc(C(C)C)c1OC(=O)CCl.CC(C)c1cccc(C(C)C)c1OC(=O)COC(=O)CN1CCN(C)CC1.CC(C)c1cccc(C(C)C)c1OC(=O)COC(=O)CN1CCN(C)CC1.CN1CCN(CC(=O)O)CC1.Cl
InChIInChI=1S/2C21H32N2O4.C14H19ClO2.C7H14N2O2.ClH/c2*1-15(2)17-7-6-8-18(16(3)4)21(17)27-20(25)14-26-19(24)13-23-11-9-22(5)10-12-23;1-9(2)11-6-5-7-12(10(3)4)14(11)17-13(16)8-15;1-8-2-4-9(5-3-8)6-7(10)11;/h2*6-8,15-16H,9-14H2,1-5H3;5-7,9-10H,8H2,1-4H3;2-6H2,1H3,(H,10,11);1H
InChIKeyHXGIZJGYQQCTDM-UHFFFAOYSA-N
XLogP9.08
TPSA188.24 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001202.41
LogP ≤ 59.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

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-(4-methylpiperazin-1-yl)acetate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-(4-methylpiperazin-1-yl)acetic acid;hydrochloride 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-(4-methylpiperazin-1-yl)acetate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-(4-methylpiperazin-1-yl)acetic acid;hydrochloride?
The IUPAC name of bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-(4-methylpiperazin-1-yl)acetate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-(4-methylpiperazin-1-yl)acetic acid;hydrochloride (CID 167687619) is bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-(4-methylpiperazin-1-yl)acetate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-(4-methylpiperazin-1-yl)acetic acid;hydrochloride.
What is the SMILES notation for bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-(4-methylpiperazin-1-yl)acetate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-(4-methylpiperazin-1-yl)acetic acid;hydrochloride?
The canonical SMILES for bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-(4-methylpiperazin-1-yl)acetate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-(4-methylpiperazin-1-yl)acetic acid;hydrochloride is CC(C)c1cccc(C(C)C)c1OC(=O)CCl.CC(C)c1cccc(C(C)C)c1OC(=O)COC(=O)CN1CCN(C)CC1.CC(C)c1cccc(C(C)C)c1OC(=O)COC(=O)CN1CCN(C)CC1.CN1CCN(CC(=O)O)CC1.Cl.
What is the InChIKey of bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-(4-methylpiperazin-1-yl)acetate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-(4-methylpiperazin-1-yl)acetic acid;hydrochloride?
The InChIKey is HXGIZJGYQQCTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H32N2O4.C14H19ClO2.C7H14N2O2.ClH/c2*1-15(2)17-7-6-8-18(16(3)4)21(17)27-20(25)14-26-19(24)13-23-11-9-22(5)10-12-23;1-9(2)11-6-5-7-12(10(3)4)14(11)17-13(16)8-15;1-8-2-4-9(5-3-8)6-7(10)11;/h2*6-8,15-16H,9-14H2,1-5H3;5-7,9-10H,8H2,1-4H3;2-6H2,1H3,(H,10,11);1H.
What are the key properties of bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-(4-methylpiperazin-1-yl)acetate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-(4-methylpiperazin-1-yl)acetic acid;hydrochloride?
bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-(4-methylpiperazin-1-yl)acetate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-(4-methylpiperazin-1-yl)acetic acid;hydrochloride has a molecular weight of 1202.41 g/mol, XLogP of 9.08, 20 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-(4-methylpiperazin-1-yl)acetate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-(4-methylpiperazin-1-yl)acetic acid;hydrochloride is sourced from PubChem (CID 167687619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).