(2S)-1-(2-amino-4-cyclohexylphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol

C26H37N3O3 — CID 27026246

IUPAC(2S)-1-(2-amino-4-cyclohexylphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
SMILESCOc1ccccc1N1CCN(C[C@H](O)COc2ccc(C3CCCCC3)cc2N)CC1
InChIInChI=1S/C26H37N3O3/c1-31-26-10-6-5-9-24(26)29-15-13-28(14-16-29)18-22(30)19-32-25-12-11-21(17-23(25)27)20-7-3-2-4-8-20/h5-6,9-12,17,20,22,30H,2-4,7-8,13-16,18-19,27H2,1H3/t22-/m0/s1
InChIKeyKHHIVPICUHVJBC-QFIPXVFZSA-N
MW439.60 g/mol
LogP3.89
Rot. Bonds8

About (2S)-1-(2-amino-4-cyclohexylphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol

(2S)-1-(2-amino-4-cyclohexylphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol (PubChem CID 27026246) has the molecular formula C26H37N3O3 and a molecular weight of 439.60 g/mol. Its IUPAC name is (2S)-1-(2-amino-4-cyclohexylphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(2-amino-4-cyclohexylphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
PubChem CID27026246
Molecular FormulaC26H37N3O3
Molecular Weight439.60 g/mol
Exact Mass439.28
IUPAC Name(2S)-1-(2-amino-4-cyclohexylphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
SMILESCOc1ccccc1N1CCN(C[C@H](O)COc2ccc(C3CCCCC3)cc2N)CC1
InChIInChI=1S/C26H37N3O3/c1-31-26-10-6-5-9-24(26)29-15-13-28(14-16-29)18-22(30)19-32-25-12-11-21(17-23(25)27)20-7-3-2-4-8-20/h5-6,9-12,17,20,22,30H,2-4,7-8,13-16,18-19,27H2,1H3/t22-/m0/s1
InChIKeyKHHIVPICUHVJBC-QFIPXVFZSA-N
XLogP3.89
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(2-amino-4-cyclohexylphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 4064604
(2S)-1-(2-bromophenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 34066317
1-(3,5-dimethoxyphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 110183755
(2R)-1-(2-fluorophenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 1033127
1-(2,4-dimethylphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol;hydrochloride
CID 24761594
(2S)-1-(2,6-dimethoxyphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 7070608
1-(3,5-dimethylphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 5182260
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(4-phenylmethoxynaphthalen-1-yl)oxypropan-2-ol
CID 14966307
1-(2-aminophenoxy)-3-[4-(2-methylphenyl)piperazin-1-yl]propan-2-ol;trihydrochloride
CID 3049135
(2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-propan-2-yloxypropan-2-ol
CID 829697
(2R)-1-(2,3-dihydro-1H-inden-5-yloxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 1324667
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol;dihydrochloride
CID 16813381

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-amino-4-cyclohexylphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-(2-amino-4-cyclohexylphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol (CID 27026246) is (2S)-1-(2-amino-4-cyclohexylphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-(2-amino-4-cyclohexylphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-(2-amino-4-cyclohexylphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol is COc1ccccc1N1CCN(C[C@H](O)COc2ccc(C3CCCCC3)cc2N)CC1.
What is the InChIKey of (2S)-1-(2-amino-4-cyclohexylphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol?
The InChIKey is KHHIVPICUHVJBC-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H37N3O3/c1-31-26-10-6-5-9-24(26)29-15-13-28(14-16-29)18-22(30)19-32-25-12-11-21(17-23(25)27)20-7-3-2-4-8-20/h5-6,9-12,17,20,22,30H,2-4,7-8,13-16,18-19,27H2,1H3/t22-/m0/s1.
What are the key properties of (2S)-1-(2-amino-4-cyclohexylphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol?
(2S)-1-(2-amino-4-cyclohexylphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol has a molecular weight of 439.60 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-amino-4-cyclohexylphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 27026246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).