3-[(2S)-4-[(4-methoxyphenyl)methyl]-1-prop-2-enylpiperazin-2-yl]propan-1-ol

C18H28N2O2 — CID 90666136

IUPAC3-[(2S)-4-[(4-methoxyphenyl)methyl]-1-prop-2-enylpiperazin-2-yl]propan-1-ol
SMILESC=CCN1CCN(Cc2ccc(OC)cc2)C[C@@H]1CCCO
InChIInChI=1S/C18H28N2O2/c1-3-10-20-12-11-19(15-17(20)5-4-13-21)14-16-6-8-18(22-2)9-7-16/h3,6-9,17,21H,1,4-5,10-15H2,2H3/t17-/m0/s1
InChIKeyPFMJENXSXNODGG-KRWDZBQOSA-N
MW304.43 g/mol
LogP2.14
Rot. Bonds8

About 3-[(2S)-4-[(4-methoxyphenyl)methyl]-1-prop-2-enylpiperazin-2-yl]propan-1-ol

3-[(2S)-4-[(4-methoxyphenyl)methyl]-1-prop-2-enylpiperazin-2-yl]propan-1-ol (PubChem CID 90666136) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is 3-[(2S)-4-[(4-methoxyphenyl)methyl]-1-prop-2-enylpiperazin-2-yl]propan-1-ol.

Molecular Properties

Compound Name3-[(2S)-4-[(4-methoxyphenyl)methyl]-1-prop-2-enylpiperazin-2-yl]propan-1-ol
PubChem CID90666136
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name3-[(2S)-4-[(4-methoxyphenyl)methyl]-1-prop-2-enylpiperazin-2-yl]propan-1-ol
SMILESC=CCN1CCN(Cc2ccc(OC)cc2)C[C@@H]1CCCO
InChIInChI=1S/C18H28N2O2/c1-3-10-20-12-11-19(15-17(20)5-4-13-21)14-16-6-8-18(22-2)9-7-16/h3,6-9,17,21H,1,4-5,10-15H2,2H3/t17-/m0/s1
InChIKeyPFMJENXSXNODGG-KRWDZBQOSA-N
XLogP2.14
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-4-[(4-methoxyphenyl)methyl]-1-prop-2-enylpiperazin-2-yl]propan-1-ol?
The IUPAC name of 3-[(2S)-4-[(4-methoxyphenyl)methyl]-1-prop-2-enylpiperazin-2-yl]propan-1-ol (CID 90666136) is 3-[(2S)-4-[(4-methoxyphenyl)methyl]-1-prop-2-enylpiperazin-2-yl]propan-1-ol.
What is the SMILES notation for 3-[(2S)-4-[(4-methoxyphenyl)methyl]-1-prop-2-enylpiperazin-2-yl]propan-1-ol?
The canonical SMILES for 3-[(2S)-4-[(4-methoxyphenyl)methyl]-1-prop-2-enylpiperazin-2-yl]propan-1-ol is C=CCN1CCN(Cc2ccc(OC)cc2)C[C@@H]1CCCO.
What is the InChIKey of 3-[(2S)-4-[(4-methoxyphenyl)methyl]-1-prop-2-enylpiperazin-2-yl]propan-1-ol?
The InChIKey is PFMJENXSXNODGG-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-3-10-20-12-11-19(15-17(20)5-4-13-21)14-16-6-8-18(22-2)9-7-16/h3,6-9,17,21H,1,4-5,10-15H2,2H3/t17-/m0/s1.
What are the key properties of 3-[(2S)-4-[(4-methoxyphenyl)methyl]-1-prop-2-enylpiperazin-2-yl]propan-1-ol?
3-[(2S)-4-[(4-methoxyphenyl)methyl]-1-prop-2-enylpiperazin-2-yl]propan-1-ol has a molecular weight of 304.43 g/mol, XLogP of 2.14, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-4-[(4-methoxyphenyl)methyl]-1-prop-2-enylpiperazin-2-yl]propan-1-ol is sourced from PubChem (CID 90666136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).