3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoic acid

C23H28N2O3 — CID 10237363

IUPAC3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoic acid
SMILESC=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)O)c2)C[C@H]1C
InChIInChI=1S/C23H28N2O3/c1-4-11-24-14-17(3)25(15-16(24)2)22(19-8-6-10-21(26)13-19)18-7-5-9-20(12-18)23(27)28/h4-10,12-13,16-17,22,26H,1,11,14-15H2,2-3H3,(H,27,28)/t16-,17+,22-/m1/s1
InChIKeySAYITEQGBVLQFI-HYFFOGBASA-N
MW380.49 g/mol
LogP3.76
Rot. Bonds6

About 3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoic acid

3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoic acid (PubChem CID 10237363) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is 3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoic acid
PubChem CID10237363
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoic acid
SMILESC=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)O)c2)C[C@H]1C
InChIInChI=1S/C23H28N2O3/c1-4-11-24-14-17(3)25(15-16(24)2)22(19-8-6-10-21(26)13-19)18-7-5-9-20(12-18)23(27)28/h4-10,12-13,16-17,22,26H,1,11,14-15H2,2-3H3,(H,27,28)/t16-,17+,22-/m1/s1
InChIKeySAYITEQGBVLQFI-HYFFOGBASA-N
XLogP3.76
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.76
H-Bond Donors ≤ 52
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-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoic acid?
The IUPAC name of 3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoic acid (CID 10237363) is 3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoic acid.
What is the SMILES notation for 3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoic acid?
The canonical SMILES for 3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoic acid is C=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)O)c2)C[C@H]1C.
What is the InChIKey of 3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoic acid?
The InChIKey is SAYITEQGBVLQFI-HYFFOGBASA-N. The full InChI is InChI=1S/C23H28N2O3/c1-4-11-24-14-17(3)25(15-16(24)2)22(19-8-6-10-21(26)13-19)18-7-5-9-20(12-18)23(27)28/h4-10,12-13,16-17,22,26H,1,11,14-15H2,2-3H3,(H,27,28)/t16-,17+,22-/m1/s1.
What are the key properties of 3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoic acid?
3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoic acid has a molecular weight of 380.49 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoic acid is sourced from PubChem (CID 10237363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).