3-[(R)-(4-bromophenyl)-[(2R,5S)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]methyl]phenol

C22H27BrN2O — CID 57040521

IUPAC3-[(R)-(4-bromophenyl)-[(2R,5S)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]methyl]phenol
SMILESC=CCN1C[C@@H](C)N(C(c2ccc(Br)cc2)c2cccc(O)c2)C[C@@H]1C
InChIInChI=1S/C22H27BrN2O/c1-4-12-24-14-17(3)25(15-16(24)2)22(18-8-10-20(23)11-9-18)19-6-5-7-21(26)13-19/h4-11,13,16-17,22,26H,1,12,14-15H2,2-3H3/t16-,17+,22?/m0/s1
InChIKeySWPGVIMLCKSGMJ-NCHORFDRSA-N
MW415.38 g/mol
LogP4.82
Rot. Bonds5

About 3-[(R)-(4-bromophenyl)-[(2R,5S)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]methyl]phenol

3-[(R)-(4-bromophenyl)-[(2R,5S)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]methyl]phenol (PubChem CID 57040521) has the molecular formula C22H27BrN2O and a molecular weight of 415.38 g/mol. Its IUPAC name is 3-[(R)-(4-bromophenyl)-[(2R,5S)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]methyl]phenol.

Molecular Properties

Compound Name3-[(R)-(4-bromophenyl)-[(2R,5S)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]methyl]phenol
PubChem CID57040521
Molecular FormulaC22H27BrN2O
Molecular Weight415.38 g/mol
Exact Mass414.13
IUPAC Name3-[(R)-(4-bromophenyl)-[(2R,5S)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]methyl]phenol
SMILESC=CCN1C[C@@H](C)N(C(c2ccc(Br)cc2)c2cccc(O)c2)C[C@@H]1C
InChIInChI=1S/C22H27BrN2O/c1-4-12-24-14-17(3)25(15-16(24)2)22(18-8-10-20(23)11-9-18)19-6-5-7-21(26)13-19/h4-11,13,16-17,22,26H,1,12,14-15H2,2-3H3/t16-,17+,22?/m0/s1
InChIKeySWPGVIMLCKSGMJ-NCHORFDRSA-N
XLogP4.82
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.38
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-(4-bromophenyl)-[(2R,5S)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]methyl]phenol?
The IUPAC name of 3-[(R)-(4-bromophenyl)-[(2R,5S)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]methyl]phenol (CID 57040521) is 3-[(R)-(4-bromophenyl)-[(2R,5S)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]methyl]phenol.
What is the SMILES notation for 3-[(R)-(4-bromophenyl)-[(2R,5S)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]methyl]phenol?
The canonical SMILES for 3-[(R)-(4-bromophenyl)-[(2R,5S)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]methyl]phenol is C=CCN1C[C@@H](C)N(C(c2ccc(Br)cc2)c2cccc(O)c2)C[C@@H]1C.
What is the InChIKey of 3-[(R)-(4-bromophenyl)-[(2R,5S)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]methyl]phenol?
The InChIKey is SWPGVIMLCKSGMJ-NCHORFDRSA-N. The full InChI is InChI=1S/C22H27BrN2O/c1-4-12-24-14-17(3)25(15-16(24)2)22(18-8-10-20(23)11-9-18)19-6-5-7-21(26)13-19/h4-11,13,16-17,22,26H,1,12,14-15H2,2-3H3/t16-,17+,22?/m0/s1.
What are the key properties of 3-[(R)-(4-bromophenyl)-[(2R,5S)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]methyl]phenol?
3-[(R)-(4-bromophenyl)-[(2R,5S)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]methyl]phenol has a molecular weight of 415.38 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(R)-(4-bromophenyl)-[(2R,5S)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]methyl]phenol is sourced from PubChem (CID 57040521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).