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

C26H29ClN2O2 — CID 30930129

IUPAC(2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-phenylphenoxy)propan-2-ol
SMILESCc1ccc(Cl)cc1N1CCN(C[C@@H](O)COc2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C26H29ClN2O2/c1-20-7-10-23(27)17-26(20)29-15-13-28(14-16-29)18-24(30)19-31-25-11-8-22(9-12-25)21-5-3-2-4-6-21/h2-12,17,24,30H,13-16,18-19H2,1H3/t24-/m1/s1
InChIKeyFEFMLCGFAXNKIY-XMMPIXPASA-N
MW436.98 g/mol
LogP4.88
Rot. Bonds7

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

(2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-phenylphenoxy)propan-2-ol (PubChem CID 30930129) has the molecular formula C26H29ClN2O2 and a molecular weight of 436.98 g/mol. Its IUPAC name is (2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-phenylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-phenylphenoxy)propan-2-ol
PubChem CID30930129
Molecular FormulaC26H29ClN2O2
Molecular Weight436.98 g/mol
Exact Mass436.19
IUPAC Name(2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-phenylphenoxy)propan-2-ol
SMILESCc1ccc(Cl)cc1N1CCN(C[C@@H](O)COc2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C26H29ClN2O2/c1-20-7-10-23(27)17-26(20)29-15-13-28(14-16-29)18-24(30)19-31-25-11-8-22(9-12-25)21-5-3-2-4-6-21/h2-12,17,24,30H,13-16,18-19H2,1H3/t24-/m1/s1
InChIKeyFEFMLCGFAXNKIY-XMMPIXPASA-N
XLogP4.88
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.98
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-chlorophenoxy)propan-2-ol
CID 1325536
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-fluorophenoxy)propan-2-ol;dihydrochloride
CID 2920048
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-propylphenoxy)propan-2-ol;hydrochloride
CID 16806894
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-nitrophenoxy)propan-2-ol
CID 2920022
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-nitrophenoxy)propan-2-ol;dihydrochloride
CID 2920021
(2S)-1-[4-(1-adamantyl)phenoxy]-3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propan-2-ol
CID 30930085
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(4-phenylphenoxy)propan-2-ol;hydrochloride
CID 16807134
(2R)-1-[4-[(2R)-2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenoxy]-3-[4-(2-methylphenyl)piperazin-1-yl]propan-2-ol
CID 1050588
2-[4-[(2R)-2-hydroxy-3-(4-phenylphenoxy)propyl]piperazin-1-yl]phenol
CID 27732487
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(2-phenylpropoxy)propan-2-ol
CID 18884586
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-ethoxypropan-2-ol
CID 3733106
[4-[(2R)-3-[4-(2,5-dichlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-phenylmethanone
CID 25407828

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-phenylphenoxy)propan-2-ol?
The IUPAC name of (2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-phenylphenoxy)propan-2-ol (CID 30930129) is (2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-phenylphenoxy)propan-2-ol.
What is the SMILES notation for (2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-phenylphenoxy)propan-2-ol?
The canonical SMILES for (2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-phenylphenoxy)propan-2-ol is Cc1ccc(Cl)cc1N1CCN(C[C@@H](O)COc2ccc(-c3ccccc3)cc2)CC1.
What is the InChIKey of (2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-phenylphenoxy)propan-2-ol?
The InChIKey is FEFMLCGFAXNKIY-XMMPIXPASA-N. The full InChI is InChI=1S/C26H29ClN2O2/c1-20-7-10-23(27)17-26(20)29-15-13-28(14-16-29)18-24(30)19-31-25-11-8-22(9-12-25)21-5-3-2-4-6-21/h2-12,17,24,30H,13-16,18-19H2,1H3/t24-/m1/s1.
What are the key properties of (2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-phenylphenoxy)propan-2-ol?
(2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-phenylphenoxy)propan-2-ol has a molecular weight of 436.98 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-phenylphenoxy)propan-2-ol is sourced from PubChem (CID 30930129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).