1-(4-cyclohexylpiperazin-1-yl)propan-1-one;ethane;fluorobenzene;piperidin-1-ylmethyl formate;1,4-xylene

C36H58FN3O3 — CID 142272713

IUPAC1-(4-cyclohexylpiperazin-1-yl)propan-1-one;ethane;fluorobenzene;piperidin-1-ylmethyl formate;1,4-xylene
SMILESCC.CCC(=O)N1CCN(C2CCCCC2)CC1.Cc1ccc(C)cc1.Fc1ccccc1.O=COCN1CCCCC1
InChIInChI=1S/C13H24N2O.C8H10.C7H13NO2.C6H5F.C2H6/c1-2-13(16)15-10-8-14(9-11-15)12-6-4-3-5-7-12;1-7-3-5-8(2)6-4-7;9-7-10-6-8-4-2-1-3-5-8;7-6-4-2-1-3-5-6;1-2/h12H,2-11H2,1H3;3-6H,1-2H3;7H,1-6H2;1-5H;1-2H3
InChIKeyGLHWZBCNZDSJHN-UHFFFAOYSA-N
MW599.88 g/mol
LogP7.63
Rot. Bonds5

About 1-(4-cyclohexylpiperazin-1-yl)propan-1-one;ethane;fluorobenzene;piperidin-1-ylmethyl formate;1,4-xylene

1-(4-cyclohexylpiperazin-1-yl)propan-1-one;ethane;fluorobenzene;piperidin-1-ylmethyl formate;1,4-xylene (PubChem CID 142272713) has the molecular formula C36H58FN3O3 and a molecular weight of 599.88 g/mol. Its IUPAC name is 1-(4-cyclohexylpiperazin-1-yl)propan-1-one;ethane;fluorobenzene;piperidin-1-ylmethyl formate;1,4-xylene.

Molecular Properties

Compound Name1-(4-cyclohexylpiperazin-1-yl)propan-1-one;ethane;fluorobenzene;piperidin-1-ylmethyl formate;1,4-xylene
PubChem CID142272713
Molecular FormulaC36H58FN3O3
Molecular Weight599.88 g/mol
Exact Mass599.45
IUPAC Name1-(4-cyclohexylpiperazin-1-yl)propan-1-one;ethane;fluorobenzene;piperidin-1-ylmethyl formate;1,4-xylene
SMILESCC.CCC(=O)N1CCN(C2CCCCC2)CC1.Cc1ccc(C)cc1.Fc1ccccc1.O=COCN1CCCCC1
InChIInChI=1S/C13H24N2O.C8H10.C7H13NO2.C6H5F.C2H6/c1-2-13(16)15-10-8-14(9-11-15)12-6-4-3-5-7-12;1-7-3-5-8(2)6-4-7;9-7-10-6-8-4-2-1-3-5-8;7-6-4-2-1-3-5-6;1-2/h12H,2-11H2,1H3;3-6H,1-2H3;7H,1-6H2;1-5H;1-2H3
InChIKeyGLHWZBCNZDSJHN-UHFFFAOYSA-N
XLogP7.63
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.88
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclohexylpiperazin-1-yl)propan-1-one;ethane;fluorobenzene;piperidin-1-ylmethyl formate;1,4-xylene?
The IUPAC name of 1-(4-cyclohexylpiperazin-1-yl)propan-1-one;ethane;fluorobenzene;piperidin-1-ylmethyl formate;1,4-xylene (CID 142272713) is 1-(4-cyclohexylpiperazin-1-yl)propan-1-one;ethane;fluorobenzene;piperidin-1-ylmethyl formate;1,4-xylene.
What is the SMILES notation for 1-(4-cyclohexylpiperazin-1-yl)propan-1-one;ethane;fluorobenzene;piperidin-1-ylmethyl formate;1,4-xylene?
The canonical SMILES for 1-(4-cyclohexylpiperazin-1-yl)propan-1-one;ethane;fluorobenzene;piperidin-1-ylmethyl formate;1,4-xylene is CC.CCC(=O)N1CCN(C2CCCCC2)CC1.Cc1ccc(C)cc1.Fc1ccccc1.O=COCN1CCCCC1.
What is the InChIKey of 1-(4-cyclohexylpiperazin-1-yl)propan-1-one;ethane;fluorobenzene;piperidin-1-ylmethyl formate;1,4-xylene?
The InChIKey is GLHWZBCNZDSJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O.C8H10.C7H13NO2.C6H5F.C2H6/c1-2-13(16)15-10-8-14(9-11-15)12-6-4-3-5-7-12;1-7-3-5-8(2)6-4-7;9-7-10-6-8-4-2-1-3-5-8;7-6-4-2-1-3-5-6;1-2/h12H,2-11H2,1H3;3-6H,1-2H3;7H,1-6H2;1-5H;1-2H3.
What are the key properties of 1-(4-cyclohexylpiperazin-1-yl)propan-1-one;ethane;fluorobenzene;piperidin-1-ylmethyl formate;1,4-xylene?
1-(4-cyclohexylpiperazin-1-yl)propan-1-one;ethane;fluorobenzene;piperidin-1-ylmethyl formate;1,4-xylene has a molecular weight of 599.88 g/mol, XLogP of 7.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclohexylpiperazin-1-yl)propan-1-one;ethane;fluorobenzene;piperidin-1-ylmethyl formate;1,4-xylene is sourced from PubChem (CID 142272713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).