(2S)-1-(cyclohexylamino)-3-[4-[(2S)-3-(cyclohexylamino)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol

C22H44N4O2 — CID 7446257

IUPAC(2S)-1-(cyclohexylamino)-3-[4-[(2S)-3-(cyclohexylamino)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
SMILESO[C@@H](CNC1CCCCC1)CN1CCN(C[C@@H](O)CNC2CCCCC2)CC1
InChIInChI=1S/C22H44N4O2/c27-21(15-23-19-7-3-1-4-8-19)17-25-11-13-26(14-12-25)18-22(28)16-24-20-9-5-2-6-10-20/h19-24,27-28H,1-18H2/t21-,22-/m0/s1
InChIKeyPLNXOLIDWMZROI-VXKWHMMOSA-N
MW396.62 g/mol
LogP1.17
Rot. Bonds10

About (2S)-1-(cyclohexylamino)-3-[4-[(2S)-3-(cyclohexylamino)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol

(2S)-1-(cyclohexylamino)-3-[4-[(2S)-3-(cyclohexylamino)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol (PubChem CID 7446257) has the molecular formula C22H44N4O2 and a molecular weight of 396.62 g/mol. Its IUPAC name is (2S)-1-(cyclohexylamino)-3-[4-[(2S)-3-(cyclohexylamino)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(cyclohexylamino)-3-[4-[(2S)-3-(cyclohexylamino)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
PubChem CID7446257
Molecular FormulaC22H44N4O2
Molecular Weight396.62 g/mol
Exact Mass396.35
IUPAC Name(2S)-1-(cyclohexylamino)-3-[4-[(2S)-3-(cyclohexylamino)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
SMILESO[C@@H](CNC1CCCCC1)CN1CCN(C[C@@H](O)CNC2CCCCC2)CC1
InChIInChI=1S/C22H44N4O2/c27-21(15-23-19-7-3-1-4-8-19)17-25-11-13-26(14-12-25)18-22(28)16-24-20-9-5-2-6-10-20/h19-24,27-28H,1-18H2/t21-,22-/m0/s1
InChIKeyPLNXOLIDWMZROI-VXKWHMMOSA-N
XLogP1.17
TPSA71.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.62
LogP ≤ 51.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

1-(azepan-1-yl)-3-(cyclopropylamino)propan-2-ol
CID 43165749
1-(azocan-1-yl)-3-(cyclopropylamino)propan-2-ol
CID 43165880
1-(cyclopropylamino)-3-[4-(2-methylpropyl)piperazin-1-yl]propan-2-ol
CID 62775844
1-(3-azaspiro[5.5]undecan-3-yl)-3-(cyclopropylamino)propan-2-ol
CID 62937041
1-(cyclopropylamino)-3-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-2-ol
CID 62996690
3-(cyclododecylamino)propane-1,2-diol
CID 66175077
1-chloro-3-(cyclooctylamino)propan-2-ol
CID 10443428
(2S)-1-(cyclopropylamino)-3-[(2S)-2-methylpiperidin-1-yl]propan-2-ol
CID 124550924
1-(cyclopropylamino)-3-(2-methylmorpholin-4-yl)propan-2-ol
CID 43165752
1-[(1-benzylpiperidin-4-yl)amino]-3-pyrrolidin-1-ylpropan-2-ol
CID 110885328
(2R)-1-cyclohexyloxy-3-[4-[(2R)-3-cyclohexyloxy-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
CID 1120303
1-(cyclooctylamino)-4,4-dimethylpentan-2-ol
CID 103784422

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(cyclohexylamino)-3-[4-[(2S)-3-(cyclohexylamino)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-(cyclohexylamino)-3-[4-[(2S)-3-(cyclohexylamino)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol (CID 7446257) is (2S)-1-(cyclohexylamino)-3-[4-[(2S)-3-(cyclohexylamino)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-(cyclohexylamino)-3-[4-[(2S)-3-(cyclohexylamino)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-(cyclohexylamino)-3-[4-[(2S)-3-(cyclohexylamino)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol is O[C@@H](CNC1CCCCC1)CN1CCN(C[C@@H](O)CNC2CCCCC2)CC1.
What is the InChIKey of (2S)-1-(cyclohexylamino)-3-[4-[(2S)-3-(cyclohexylamino)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol?
The InChIKey is PLNXOLIDWMZROI-VXKWHMMOSA-N. The full InChI is InChI=1S/C22H44N4O2/c27-21(15-23-19-7-3-1-4-8-19)17-25-11-13-26(14-12-25)18-22(28)16-24-20-9-5-2-6-10-20/h19-24,27-28H,1-18H2/t21-,22-/m0/s1.
What are the key properties of (2S)-1-(cyclohexylamino)-3-[4-[(2S)-3-(cyclohexylamino)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol?
(2S)-1-(cyclohexylamino)-3-[4-[(2S)-3-(cyclohexylamino)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol has a molecular weight of 396.62 g/mol, XLogP of 1.17, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(cyclohexylamino)-3-[4-[(2S)-3-(cyclohexylamino)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 7446257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).