ethane;5-ethyl-2-(3-methylcyclohex-2-en-1-yl)-4-[(4-phenylpiperazin-1-yl)methyl]benzene-1,3-diol;prop-1-ene

C31H46N2O2 — CID 172579152

IUPACethane;5-ethyl-2-(3-methylcyclohex-2-en-1-yl)-4-[(4-phenylpiperazin-1-yl)methyl]benzene-1,3-diol;prop-1-ene
SMILESC=CC.CC.CCc1cc(O)c(C2C=C(C)CCC2)c(O)c1CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C26H34N2O2.C3H6.C2H6/c1-3-20-17-24(29)25(21-9-7-8-19(2)16-21)26(30)23(20)18-27-12-14-28(15-13-27)22-10-5-4-6-11-22;1-3-2;1-2/h4-6,10-11,16-17,21,29-30H,3,7-9,12-15,18H2,1-2H3;3H,1H2,2H3;1-2H3
InChIKeyXYRXSXHLQVNWOY-UHFFFAOYSA-N
MW478.72 g/mol
LogP7.41
Rot. Bonds5

About ethane;5-ethyl-2-(3-methylcyclohex-2-en-1-yl)-4-[(4-phenylpiperazin-1-yl)methyl]benzene-1,3-diol;prop-1-ene

ethane;5-ethyl-2-(3-methylcyclohex-2-en-1-yl)-4-[(4-phenylpiperazin-1-yl)methyl]benzene-1,3-diol;prop-1-ene (PubChem CID 172579152) has the molecular formula C31H46N2O2 and a molecular weight of 478.72 g/mol. Its IUPAC name is ethane;5-ethyl-2-(3-methylcyclohex-2-en-1-yl)-4-[(4-phenylpiperazin-1-yl)methyl]benzene-1,3-diol;prop-1-ene.

Molecular Properties

Compound Nameethane;5-ethyl-2-(3-methylcyclohex-2-en-1-yl)-4-[(4-phenylpiperazin-1-yl)methyl]benzene-1,3-diol;prop-1-ene
PubChem CID172579152
Molecular FormulaC31H46N2O2
Molecular Weight478.72 g/mol
Exact Mass478.36
IUPAC Nameethane;5-ethyl-2-(3-methylcyclohex-2-en-1-yl)-4-[(4-phenylpiperazin-1-yl)methyl]benzene-1,3-diol;prop-1-ene
SMILESC=CC.CC.CCc1cc(O)c(C2C=C(C)CCC2)c(O)c1CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C26H34N2O2.C3H6.C2H6/c1-3-20-17-24(29)25(21-9-7-8-19(2)16-21)26(30)23(20)18-27-12-14-28(15-13-27)22-10-5-4-6-11-22;1-3-2;1-2/h4-6,10-11,16-17,21,29-30H,3,7-9,12-15,18H2,1-2H3;3H,1H2,2H3;1-2H3
InChIKeyXYRXSXHLQVNWOY-UHFFFAOYSA-N
XLogP7.41
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.72
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;5-ethyl-2-(3-methylcyclohex-2-en-1-yl)-4-[(4-phenylpiperazin-1-yl)methyl]benzene-1,3-diol;prop-1-ene?
The IUPAC name of ethane;5-ethyl-2-(3-methylcyclohex-2-en-1-yl)-4-[(4-phenylpiperazin-1-yl)methyl]benzene-1,3-diol;prop-1-ene (CID 172579152) is ethane;5-ethyl-2-(3-methylcyclohex-2-en-1-yl)-4-[(4-phenylpiperazin-1-yl)methyl]benzene-1,3-diol;prop-1-ene.
What is the SMILES notation for ethane;5-ethyl-2-(3-methylcyclohex-2-en-1-yl)-4-[(4-phenylpiperazin-1-yl)methyl]benzene-1,3-diol;prop-1-ene?
The canonical SMILES for ethane;5-ethyl-2-(3-methylcyclohex-2-en-1-yl)-4-[(4-phenylpiperazin-1-yl)methyl]benzene-1,3-diol;prop-1-ene is C=CC.CC.CCc1cc(O)c(C2C=C(C)CCC2)c(O)c1CN1CCN(c2ccccc2)CC1.
What is the InChIKey of ethane;5-ethyl-2-(3-methylcyclohex-2-en-1-yl)-4-[(4-phenylpiperazin-1-yl)methyl]benzene-1,3-diol;prop-1-ene?
The InChIKey is XYRXSXHLQVNWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O2.C3H6.C2H6/c1-3-20-17-24(29)25(21-9-7-8-19(2)16-21)26(30)23(20)18-27-12-14-28(15-13-27)22-10-5-4-6-11-22;1-3-2;1-2/h4-6,10-11,16-17,21,29-30H,3,7-9,12-15,18H2,1-2H3;3H,1H2,2H3;1-2H3.
What are the key properties of ethane;5-ethyl-2-(3-methylcyclohex-2-en-1-yl)-4-[(4-phenylpiperazin-1-yl)methyl]benzene-1,3-diol;prop-1-ene?
ethane;5-ethyl-2-(3-methylcyclohex-2-en-1-yl)-4-[(4-phenylpiperazin-1-yl)methyl]benzene-1,3-diol;prop-1-ene has a molecular weight of 478.72 g/mol, XLogP of 7.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-ethyl-2-(3-methylcyclohex-2-en-1-yl)-4-[(4-phenylpiperazin-1-yl)methyl]benzene-1,3-diol;prop-1-ene is sourced from PubChem (CID 172579152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).