(2S)-1-(furan-2-ylmethoxy)-3-[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]propan-2-ol

C16H28N2O4 — CID 124778946

IUPAC(2S)-1-(furan-2-ylmethoxy)-3-[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]propan-2-ol
SMILESC[C@H](O)CN1CCN(C[C@H](O)COCc2ccco2)C[C@@H]1C
InChIInChI=1S/C16H28N2O4/c1-13-8-17(5-6-18(13)9-14(2)19)10-15(20)11-21-12-16-4-3-7-22-16/h3-4,7,13-15,19-20H,5-6,8-12H2,1-2H3/t13-,14-,15-/m0/s1
InChIKeyQYAHEFNWCDMCHN-KKUMJFAQSA-N
MW312.41 g/mol
LogP0.54
Rot. Bonds8

About (2S)-1-(furan-2-ylmethoxy)-3-[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]propan-2-ol

(2S)-1-(furan-2-ylmethoxy)-3-[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]propan-2-ol (PubChem CID 124778946) has the molecular formula C16H28N2O4 and a molecular weight of 312.41 g/mol. Its IUPAC name is (2S)-1-(furan-2-ylmethoxy)-3-[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(furan-2-ylmethoxy)-3-[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]propan-2-ol
PubChem CID124778946
Molecular FormulaC16H28N2O4
Molecular Weight312.41 g/mol
Exact Mass312.20
IUPAC Name(2S)-1-(furan-2-ylmethoxy)-3-[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]propan-2-ol
SMILESC[C@H](O)CN1CCN(C[C@H](O)COCc2ccco2)C[C@@H]1C
InChIInChI=1S/C16H28N2O4/c1-13-8-17(5-6-18(13)9-14(2)19)10-15(20)11-21-12-16-4-3-7-22-16/h3-4,7,13-15,19-20H,5-6,8-12H2,1-2H3/t13-,14-,15-/m0/s1
InChIKeyQYAHEFNWCDMCHN-KKUMJFAQSA-N
XLogP0.54
TPSA69.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(furan-2-ylmethoxy)-3-[4-(1-hydroxyethyl)piperidin-1-yl]propan-2-ol
CID 111116661
(2S)-1-(furan-2-ylmethoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 942774
1-(furan-2-ylmethoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 2771920
(2S)-1-[(3R)-4-[(2R)-2-hydroxypropyl]-3-methylpiperazin-1-yl]propan-2-ol
CID 124776706
4-[4-[3-(furan-2-ylmethoxy)-2-hydroxypropyl]piperazin-1-yl]phenol
CID 3744667
(2S)-1-(furan-2-ylmethoxy)-3-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]propan-2-ol
CID 95271858
1-(8-azaspiro[4.5]decan-8-yl)-3-(furan-2-ylmethoxy)propan-2-ol
CID 111437430
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(furan-2-ylmethoxy)propan-2-ol
CID 3681676
1-[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-N,N-dimethylpiperidine-4-carboxamide
CID 110882093
1-(furan-2-ylmethoxy)-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-2-ol
CID 47005306
(2R)-1-(furan-2-ylmethoxy)-3-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]propan-2-ol
CID 95313186
1-[4-(2-hydroxypropyl)piperazin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 56802833

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(furan-2-ylmethoxy)-3-[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-(furan-2-ylmethoxy)-3-[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]propan-2-ol (CID 124778946) is (2S)-1-(furan-2-ylmethoxy)-3-[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-(furan-2-ylmethoxy)-3-[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-(furan-2-ylmethoxy)-3-[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]propan-2-ol is C[C@H](O)CN1CCN(C[C@H](O)COCc2ccco2)C[C@@H]1C.
What is the InChIKey of (2S)-1-(furan-2-ylmethoxy)-3-[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]propan-2-ol?
The InChIKey is QYAHEFNWCDMCHN-KKUMJFAQSA-N. The full InChI is InChI=1S/C16H28N2O4/c1-13-8-17(5-6-18(13)9-14(2)19)10-15(20)11-21-12-16-4-3-7-22-16/h3-4,7,13-15,19-20H,5-6,8-12H2,1-2H3/t13-,14-,15-/m0/s1.
What are the key properties of (2S)-1-(furan-2-ylmethoxy)-3-[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]propan-2-ol?
(2S)-1-(furan-2-ylmethoxy)-3-[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]propan-2-ol has a molecular weight of 312.41 g/mol, XLogP of 0.54, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(furan-2-ylmethoxy)-3-[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]propan-2-ol is sourced from PubChem (CID 124778946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).