1-[4-(4-tert-butylcyclohexyl)oxyphenyl]piperazine;3-[4-[4-(4-tert-butylcyclohexyl)oxyphenyl]piperazin-1-yl]propanoic acid;ethyl prop-2-enoate

C48H76N4O6 — CID 159115479

IUPAC1-[4-(4-tert-butylcyclohexyl)oxyphenyl]piperazine;3-[4-[4-(4-tert-butylcyclohexyl)oxyphenyl]piperazin-1-yl]propanoic acid;ethyl prop-2-enoate
SMILESC=CC(=O)OCC.CC(C)(C)C1CCC(Oc2ccc(N3CCN(CCC(=O)O)CC3)cc2)CC1.CC(C)(C)C1CCC(Oc2ccc(N3CCNCC3)cc2)CC1
InChIInChI=1S/C23H36N2O3.C20H32N2O.C5H8O2/c1-23(2,3)18-4-8-20(9-5-18)28-21-10-6-19(7-11-21)25-16-14-24(15-17-25)13-12-22(26)27;1-20(2,3)16-4-8-18(9-5-16)23-19-10-6-17(7-11-19)22-14-12-21-13-15-22;1-3-5(6)7-4-2/h6-7,10-11,18,20H,4-5,8-9,12-17H2,1-3H3,(H,26,27);6-7,10-11,16,18,21H,4-5,8-9,12-15H2,1-3H3;3H,1,4H2,2H3
InChIKeyKFAGXZOZHLIEDP-UHFFFAOYSA-N
MW805.16 g/mol
LogP9.08
Rot. Bonds11

About 1-[4-(4-tert-butylcyclohexyl)oxyphenyl]piperazine;3-[4-[4-(4-tert-butylcyclohexyl)oxyphenyl]piperazin-1-yl]propanoic acid;ethyl prop-2-enoate

1-[4-(4-tert-butylcyclohexyl)oxyphenyl]piperazine;3-[4-[4-(4-tert-butylcyclohexyl)oxyphenyl]piperazin-1-yl]propanoic acid;ethyl prop-2-enoate (PubChem CID 159115479) has the molecular formula C48H76N4O6 and a molecular weight of 805.16 g/mol. Its IUPAC name is 1-[4-(4-tert-butylcyclohexyl)oxyphenyl]piperazine;3-[4-[4-(4-tert-butylcyclohexyl)oxyphenyl]piperazin-1-yl]propanoic acid;ethyl prop-2-enoate.

Molecular Properties

Compound Name1-[4-(4-tert-butylcyclohexyl)oxyphenyl]piperazine;3-[4-[4-(4-tert-butylcyclohexyl)oxyphenyl]piperazin-1-yl]propanoic acid;ethyl prop-2-enoate
PubChem CID159115479
Molecular FormulaC48H76N4O6
Molecular Weight805.16 g/mol
Exact Mass804.58
IUPAC Name1-[4-(4-tert-butylcyclohexyl)oxyphenyl]piperazine;3-[4-[4-(4-tert-butylcyclohexyl)oxyphenyl]piperazin-1-yl]propanoic acid;ethyl prop-2-enoate
SMILESC=CC(=O)OCC.CC(C)(C)C1CCC(Oc2ccc(N3CCN(CCC(=O)O)CC3)cc2)CC1.CC(C)(C)C1CCC(Oc2ccc(N3CCNCC3)cc2)CC1
InChIInChI=1S/C23H36N2O3.C20H32N2O.C5H8O2/c1-23(2,3)18-4-8-20(9-5-18)28-21-10-6-19(7-11-21)25-16-14-24(15-17-25)13-12-22(26)27;1-20(2,3)16-4-8-18(9-5-16)23-19-10-6-17(7-11-19)22-14-12-21-13-15-22;1-3-5(6)7-4-2/h6-7,10-11,18,20H,4-5,8-9,12-17H2,1-3H3,(H,26,27);6-7,10-11,16,18,21H,4-5,8-9,12-15H2,1-3H3;3H,1,4H2,2H3
InChIKeyKFAGXZOZHLIEDP-UHFFFAOYSA-N
XLogP9.08
TPSA103.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.16
LogP ≤ 59.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-tert-butylcyclohexyl)oxyphenyl]piperazine;3-[4-[4-(4-tert-butylcyclohexyl)oxyphenyl]piperazin-1-yl]propanoic acid;ethyl prop-2-enoate?
The IUPAC name of 1-[4-(4-tert-butylcyclohexyl)oxyphenyl]piperazine;3-[4-[4-(4-tert-butylcyclohexyl)oxyphenyl]piperazin-1-yl]propanoic acid;ethyl prop-2-enoate (CID 159115479) is 1-[4-(4-tert-butylcyclohexyl)oxyphenyl]piperazine;3-[4-[4-(4-tert-butylcyclohexyl)oxyphenyl]piperazin-1-yl]propanoic acid;ethyl prop-2-enoate.
What is the SMILES notation for 1-[4-(4-tert-butylcyclohexyl)oxyphenyl]piperazine;3-[4-[4-(4-tert-butylcyclohexyl)oxyphenyl]piperazin-1-yl]propanoic acid;ethyl prop-2-enoate?
The canonical SMILES for 1-[4-(4-tert-butylcyclohexyl)oxyphenyl]piperazine;3-[4-[4-(4-tert-butylcyclohexyl)oxyphenyl]piperazin-1-yl]propanoic acid;ethyl prop-2-enoate is C=CC(=O)OCC.CC(C)(C)C1CCC(Oc2ccc(N3CCN(CCC(=O)O)CC3)cc2)CC1.CC(C)(C)C1CCC(Oc2ccc(N3CCNCC3)cc2)CC1.
What is the InChIKey of 1-[4-(4-tert-butylcyclohexyl)oxyphenyl]piperazine;3-[4-[4-(4-tert-butylcyclohexyl)oxyphenyl]piperazin-1-yl]propanoic acid;ethyl prop-2-enoate?
The InChIKey is KFAGXZOZHLIEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O3.C20H32N2O.C5H8O2/c1-23(2,3)18-4-8-20(9-5-18)28-21-10-6-19(7-11-21)25-16-14-24(15-17-25)13-12-22(26)27;1-20(2,3)16-4-8-18(9-5-16)23-19-10-6-17(7-11-19)22-14-12-21-13-15-22;1-3-5(6)7-4-2/h6-7,10-11,18,20H,4-5,8-9,12-17H2,1-3H3,(H,26,27);6-7,10-11,16,18,21H,4-5,8-9,12-15H2,1-3H3;3H,1,4H2,2H3.
What are the key properties of 1-[4-(4-tert-butylcyclohexyl)oxyphenyl]piperazine;3-[4-[4-(4-tert-butylcyclohexyl)oxyphenyl]piperazin-1-yl]propanoic acid;ethyl prop-2-enoate?
1-[4-(4-tert-butylcyclohexyl)oxyphenyl]piperazine;3-[4-[4-(4-tert-butylcyclohexyl)oxyphenyl]piperazin-1-yl]propanoic acid;ethyl prop-2-enoate has a molecular weight of 805.16 g/mol, XLogP of 9.08, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-tert-butylcyclohexyl)oxyphenyl]piperazine;3-[4-[4-(4-tert-butylcyclohexyl)oxyphenyl]piperazin-1-yl]propanoic acid;ethyl prop-2-enoate is sourced from PubChem (CID 159115479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).