(2S)-1-[bis(4-chlorophenyl)methoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol

C22H28Cl2N2O2 — CID 7746000

IUPAC(2S)-1-[bis(4-chlorophenyl)methoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol
SMILESCCN1CCN(C[C@H](O)COC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H28Cl2N2O2/c1-2-25-11-13-26(14-12-25)15-21(27)16-28-22(17-3-7-19(23)8-4-17)18-5-9-20(24)10-6-18/h3-10,21-22,27H,2,11-16H2,1H3/t21-/m0/s1
InChIKeyDCAZNNZZFVUJFM-NRFANRHFSA-N
MW423.38 g/mol
LogP4.10
Rot. Bonds8

About (2S)-1-[bis(4-chlorophenyl)methoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol

(2S)-1-[bis(4-chlorophenyl)methoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol (PubChem CID 7746000) has the molecular formula C22H28Cl2N2O2 and a molecular weight of 423.38 g/mol. Its IUPAC name is (2S)-1-[bis(4-chlorophenyl)methoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[bis(4-chlorophenyl)methoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol
PubChem CID7746000
Molecular FormulaC22H28Cl2N2O2
Molecular Weight423.38 g/mol
Exact Mass422.15
IUPAC Name(2S)-1-[bis(4-chlorophenyl)methoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol
SMILESCCN1CCN(C[C@H](O)COC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H28Cl2N2O2/c1-2-25-11-13-26(14-12-25)15-21(27)16-28-22(17-3-7-19(23)8-4-17)18-5-9-20(24)10-6-18/h3-10,21-22,27H,2,11-16H2,1H3/t21-/m0/s1
InChIKeyDCAZNNZZFVUJFM-NRFANRHFSA-N
XLogP4.10
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.38
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[bis(4-chlorophenyl)methoxy]-3-piperidin-1-ylpropan-2-ol
CID 2321616
(2R)-1-(4-benzhydrylpiperazin-1-yl)-3-[bis(4-chlorophenyl)methoxy]propan-2-ol
CID 98291992
(2S)-1-[bis(4-chlorophenyl)methoxy]-3-[(2R)-2-ethylpiperidin-1-yl]propan-2-ol
CID 7746013
[4-[(2S)-3-[bis(4-chlorophenyl)methoxy]-2-hydroxypropyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 25359245
(2R)-1-benzhydryloxy-3-(4-benzylpiperazin-1-yl)propan-2-ol
CID 7746132
1-benzhydryloxy-3-(4-benzylpiperazin-1-yl)propan-2-ol
CID 4224882
(2S)-1-benzhydryloxy-3-[4-(2-chlorophenyl)piperazin-1-yl]propan-2-ol
CID 2327371
1-[1-(4-chlorophenyl)ethoxy]-3-[4-(hydroxymethyl)piperidin-1-yl]propan-2-ol
CID 110891581
(3S)-3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)butan-2-one
CID 71123868
1-[(2S)-3-[bis(4-methoxyphenyl)methoxy]-2-hydroxypropyl]piperidin-4-ol
CID 9322625
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 3583119
1-[1-(4-chlorophenyl)ethoxy]-3-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]propan-2-ol
CID 166183844

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[bis(4-chlorophenyl)methoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol?
The IUPAC name of (2S)-1-[bis(4-chlorophenyl)methoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol (CID 7746000) is (2S)-1-[bis(4-chlorophenyl)methoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol.
What is the SMILES notation for (2S)-1-[bis(4-chlorophenyl)methoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol?
The canonical SMILES for (2S)-1-[bis(4-chlorophenyl)methoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol is CCN1CCN(C[C@H](O)COC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1.
What is the InChIKey of (2S)-1-[bis(4-chlorophenyl)methoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol?
The InChIKey is DCAZNNZZFVUJFM-NRFANRHFSA-N. The full InChI is InChI=1S/C22H28Cl2N2O2/c1-2-25-11-13-26(14-12-25)15-21(27)16-28-22(17-3-7-19(23)8-4-17)18-5-9-20(24)10-6-18/h3-10,21-22,27H,2,11-16H2,1H3/t21-/m0/s1.
What are the key properties of (2S)-1-[bis(4-chlorophenyl)methoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol?
(2S)-1-[bis(4-chlorophenyl)methoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol has a molecular weight of 423.38 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[bis(4-chlorophenyl)methoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol is sourced from PubChem (CID 7746000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).