(2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol

C23H30ClN2O2+ — CID 6989007

IUPAC(2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
SMILESC=CCc1ccccc1OC[C@H](O)C[NH+]1CCN(c2cc(Cl)ccc2C)CC1
InChIInChI=1S/C23H29ClN2O2/c1-3-6-19-7-4-5-8-23(19)28-17-21(27)16-25-11-13-26(14-12-25)22-15-20(24)10-9-18(22)2/h3-5,7-10,15,21,27H,1,6,11-14,16-17H2,2H3/p+1/t21-/m1/s1
InChIKeySAMUCOGWEOWWGS-OAQYLSRUSA-O
MW401.96 g/mol
LogP2.52
Rot. Bonds8

About (2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol

(2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol (PubChem CID 6989007) has the molecular formula C23H30ClN2O2+ and a molecular weight of 401.96 g/mol. Its IUPAC name is (2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
PubChem CID6989007
Molecular FormulaC23H30ClN2O2+
Molecular Weight401.96 g/mol
Exact Mass401.20
IUPAC Name(2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
SMILESC=CCc1ccccc1OC[C@H](O)C[NH+]1CCN(c2cc(Cl)ccc2C)CC1
InChIInChI=1S/C23H29ClN2O2/c1-3-6-19-7-4-5-8-23(19)28-17-21(27)16-25-11-13-26(14-12-25)22-15-20(24)10-9-18(22)2/h3-5,7-10,15,21,27H,1,6,11-14,16-17H2,2H3/p+1/t21-/m1/s1
InChIKeySAMUCOGWEOWWGS-OAQYLSRUSA-O
XLogP2.52
TPSA37.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.96
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 7058734
(2R)-1-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 6981428
(2R)-1-[4-(4-methylphenyl)piperazin-1-ium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 7066319
1-(4-chloro-2-methylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 4750454
1-piperidin-1-ium-1-yl-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 4619097
(2R)-1-(2,4-dichlorophenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 7111244
1-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-3-propan-2-yloxypropan-2-ol
CID 4744349
(2R)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-(2-methylphenoxy)propan-2-ol
CID 7390288
1-(2,6-dimethylmorpholin-4-ium-4-yl)-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 4137276
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 7058832
(2R)-1-(2-methoxy-4-prop-2-enylphenoxy)-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol
CID 7087792
(2S)-1-(4-methyl-2-prop-2-enylphenoxy)-3-piperazine-1,4-diium-1-ylpropan-2-ol
CID 7421058

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol?
The IUPAC name of (2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol (CID 6989007) is (2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol.
What is the SMILES notation for (2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol?
The canonical SMILES for (2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol is C=CCc1ccccc1OC[C@H](O)C[NH+]1CCN(c2cc(Cl)ccc2C)CC1.
What is the InChIKey of (2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol?
The InChIKey is SAMUCOGWEOWWGS-OAQYLSRUSA-O. The full InChI is InChI=1S/C23H29ClN2O2/c1-3-6-19-7-4-5-8-23(19)28-17-21(27)16-25-11-13-26(14-12-25)22-15-20(24)10-9-18(22)2/h3-5,7-10,15,21,27H,1,6,11-14,16-17H2,2H3/p+1/t21-/m1/s1.
What are the key properties of (2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol?
(2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol has a molecular weight of 401.96 g/mol, XLogP of 2.52, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol is sourced from PubChem (CID 6989007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).