1-[4-(4-methylphenyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol

C23H30N2O2 — CID 3237370

IUPAC1-[4-(4-methylphenyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
SMILESC=CCc1ccccc1OCC(O)CN1CCN(c2ccc(C)cc2)CC1
InChIInChI=1S/C23H30N2O2/c1-3-6-20-7-4-5-8-23(20)27-18-22(26)17-24-13-15-25(16-14-24)21-11-9-19(2)10-12-21/h3-5,7-12,22,26H,1,6,13-18H2,2H3
InChIKeyBEYGANIWMHXXHZ-UHFFFAOYSA-N
MW366.51 g/mol
LogP3.29
Rot. Bonds8

About 1-[4-(4-methylphenyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol

1-[4-(4-methylphenyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol (PubChem CID 3237370) has the molecular formula C23H30N2O2 and a molecular weight of 366.51 g/mol. Its IUPAC name is 1-[4-(4-methylphenyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[4-(4-methylphenyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
PubChem CID3237370
Molecular FormulaC23H30N2O2
Molecular Weight366.51 g/mol
Exact Mass366.23
IUPAC Name1-[4-(4-methylphenyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
SMILESC=CCc1ccccc1OCC(O)CN1CCN(c2ccc(C)cc2)CC1
InChIInChI=1S/C23H30N2O2/c1-3-6-20-7-4-5-8-23(20)27-18-22(26)17-24-13-15-25(16-14-24)21-11-9-19(2)10-12-21/h3-5,7-12,22,26H,1,6,13-18H2,2H3
InChIKeyBEYGANIWMHXXHZ-UHFFFAOYSA-N
XLogP3.29
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylphenyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol?
The IUPAC name of 1-[4-(4-methylphenyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol (CID 3237370) is 1-[4-(4-methylphenyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol.
What is the SMILES notation for 1-[4-(4-methylphenyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol?
The canonical SMILES for 1-[4-(4-methylphenyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol is C=CCc1ccccc1OCC(O)CN1CCN(c2ccc(C)cc2)CC1.
What is the InChIKey of 1-[4-(4-methylphenyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol?
The InChIKey is BEYGANIWMHXXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O2/c1-3-6-20-7-4-5-8-23(20)27-18-22(26)17-24-13-15-25(16-14-24)21-11-9-19(2)10-12-21/h3-5,7-12,22,26H,1,6,13-18H2,2H3.
What are the key properties of 1-[4-(4-methylphenyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol?
1-[4-(4-methylphenyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol has a molecular weight of 366.51 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylphenyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol is sourced from PubChem (CID 3237370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).