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

C24H30N2O3 — CID 46877762

IUPAC4-[(S)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-methoxyphenyl)methyl]benzoic acid
SMILESC=CCN1C[C@H](C)N([C@@H](c2ccc(C(=O)O)cc2)c2cccc(OC)c2)C[C@H]1C
InChIInChI=1S/C24H30N2O3/c1-5-13-25-15-18(3)26(16-17(25)2)23(21-7-6-8-22(14-21)29-4)19-9-11-20(12-10-19)24(27)28/h5-12,14,17-18,23H,1,13,15-16H2,2-4H3,(H,27,28)/t17-,18+,23+/m1/s1
InChIKeyAXKYVPUYHSJRKK-STSQHVNTSA-N
MW394.52 g/mol
LogP4.06
Rot. Bonds7

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

4-[(S)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-methoxyphenyl)methyl]benzoic acid (PubChem CID 46877762) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is 4-[(S)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-methoxyphenyl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(S)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-methoxyphenyl)methyl]benzoic acid
PubChem CID46877762
Molecular FormulaC24H30N2O3
Molecular Weight394.52 g/mol
Exact Mass394.23
IUPAC Name4-[(S)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-methoxyphenyl)methyl]benzoic acid
SMILESC=CCN1C[C@H](C)N([C@@H](c2ccc(C(=O)O)cc2)c2cccc(OC)c2)C[C@H]1C
InChIInChI=1S/C24H30N2O3/c1-5-13-25-15-18(3)26(16-17(25)2)23(21-7-6-8-22(14-21)29-4)19-9-11-20(12-10-19)24(27)28/h5-12,14,17-18,23H,1,13,15-16H2,2-4H3,(H,27,28)/t17-,18+,23+/m1/s1
InChIKeyAXKYVPUYHSJRKK-STSQHVNTSA-N
XLogP4.06
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 54.06
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 4-[(S)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-methoxyphenyl)methyl]benzoic acid?
The IUPAC name of 4-[(S)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-methoxyphenyl)methyl]benzoic acid (CID 46877762) is 4-[(S)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-methoxyphenyl)methyl]benzoic acid.
What is the SMILES notation for 4-[(S)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-methoxyphenyl)methyl]benzoic acid?
The canonical SMILES for 4-[(S)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-methoxyphenyl)methyl]benzoic acid is C=CCN1C[C@H](C)N([C@@H](c2ccc(C(=O)O)cc2)c2cccc(OC)c2)C[C@H]1C.
What is the InChIKey of 4-[(S)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-methoxyphenyl)methyl]benzoic acid?
The InChIKey is AXKYVPUYHSJRKK-STSQHVNTSA-N. The full InChI is InChI=1S/C24H30N2O3/c1-5-13-25-15-18(3)26(16-17(25)2)23(21-7-6-8-22(14-21)29-4)19-9-11-20(12-10-19)24(27)28/h5-12,14,17-18,23H,1,13,15-16H2,2-4H3,(H,27,28)/t17-,18+,23+/m1/s1.
What are the key properties of 4-[(S)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-methoxyphenyl)methyl]benzoic acid?
4-[(S)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-methoxyphenyl)methyl]benzoic acid has a molecular weight of 394.52 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(S)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-methoxyphenyl)methyl]benzoic acid is sourced from PubChem (CID 46877762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).