4-chloro-2-[(E)-3-[(3R)-3,4-dimethylpiperazin-1-yl]-2-methylprop-1-enyl]phenol

C16H23ClN2O — CID 95127555

IUPAC4-chloro-2-[(E)-3-[(3R)-3,4-dimethylpiperazin-1-yl]-2-methylprop-1-enyl]phenol
SMILESC/C(=C\c1cc(Cl)ccc1O)CN1CCN(C)[C@H](C)C1
InChIInChI=1S/C16H23ClN2O/c1-12(8-14-9-15(17)4-5-16(14)20)10-19-7-6-18(3)13(2)11-19/h4-5,8-9,13,20H,6-7,10-11H2,1-3H3/b12-8+/t13-/m1/s1
InChIKeyDWNBSYAAFBWWTM-YQCJOKCJSA-N
MW294.83 g/mol
LogP3.08
Rot. Bonds3

About 4-chloro-2-[(E)-3-[(3R)-3,4-dimethylpiperazin-1-yl]-2-methylprop-1-enyl]phenol

4-chloro-2-[(E)-3-[(3R)-3,4-dimethylpiperazin-1-yl]-2-methylprop-1-enyl]phenol (PubChem CID 95127555) has the molecular formula C16H23ClN2O and a molecular weight of 294.83 g/mol. Its IUPAC name is 4-chloro-2-[(E)-3-[(3R)-3,4-dimethylpiperazin-1-yl]-2-methylprop-1-enyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[(E)-3-[(3R)-3,4-dimethylpiperazin-1-yl]-2-methylprop-1-enyl]phenol
PubChem CID95127555
Molecular FormulaC16H23ClN2O
Molecular Weight294.83 g/mol
Exact Mass294.15
IUPAC Name4-chloro-2-[(E)-3-[(3R)-3,4-dimethylpiperazin-1-yl]-2-methylprop-1-enyl]phenol
SMILESC/C(=C\c1cc(Cl)ccc1O)CN1CCN(C)[C@H](C)C1
InChIInChI=1S/C16H23ClN2O/c1-12(8-14-9-15(17)4-5-16(14)20)10-19-7-6-18(3)13(2)11-19/h4-5,8-9,13,20H,6-7,10-11H2,1-3H3/b12-8+/t13-/m1/s1
InChIKeyDWNBSYAAFBWWTM-YQCJOKCJSA-N
XLogP3.08
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.83
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(E)-3-[(3R)-3,4-dimethylpiperazin-1-yl]-2-methylprop-1-enyl]phenol?
The IUPAC name of 4-chloro-2-[(E)-3-[(3R)-3,4-dimethylpiperazin-1-yl]-2-methylprop-1-enyl]phenol (CID 95127555) is 4-chloro-2-[(E)-3-[(3R)-3,4-dimethylpiperazin-1-yl]-2-methylprop-1-enyl]phenol.
What is the SMILES notation for 4-chloro-2-[(E)-3-[(3R)-3,4-dimethylpiperazin-1-yl]-2-methylprop-1-enyl]phenol?
The canonical SMILES for 4-chloro-2-[(E)-3-[(3R)-3,4-dimethylpiperazin-1-yl]-2-methylprop-1-enyl]phenol is C/C(=C\c1cc(Cl)ccc1O)CN1CCN(C)[C@H](C)C1.
What is the InChIKey of 4-chloro-2-[(E)-3-[(3R)-3,4-dimethylpiperazin-1-yl]-2-methylprop-1-enyl]phenol?
The InChIKey is DWNBSYAAFBWWTM-YQCJOKCJSA-N. The full InChI is InChI=1S/C16H23ClN2O/c1-12(8-14-9-15(17)4-5-16(14)20)10-19-7-6-18(3)13(2)11-19/h4-5,8-9,13,20H,6-7,10-11H2,1-3H3/b12-8+/t13-/m1/s1.
What are the key properties of 4-chloro-2-[(E)-3-[(3R)-3,4-dimethylpiperazin-1-yl]-2-methylprop-1-enyl]phenol?
4-chloro-2-[(E)-3-[(3R)-3,4-dimethylpiperazin-1-yl]-2-methylprop-1-enyl]phenol has a molecular weight of 294.83 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(E)-3-[(3R)-3,4-dimethylpiperazin-1-yl]-2-methylprop-1-enyl]phenol is sourced from PubChem (CID 95127555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).