(3S)-3-piperazin-1-yl-3-(4-pyrrolidin-1-ylphenyl)propan-1-ol

C17H27N3O — CID 171189780

IUPAC(3S)-3-piperazin-1-yl-3-(4-pyrrolidin-1-ylphenyl)propan-1-ol
SMILESOCC[C@@H](c1ccc(N2CCCC2)cc1)N1CCNCC1
InChIInChI=1S/C17H27N3O/c21-14-7-17(20-12-8-18-9-13-20)15-3-5-16(6-4-15)19-10-1-2-11-19/h3-6,17-18,21H,1-2,7-14H2/t17-/m0/s1
InChIKeyUAJOFUJISTXUBK-KRWDZBQOSA-N
MW289.42 g/mol
LogP1.62
Rot. Bonds5

About (3S)-3-piperazin-1-yl-3-(4-pyrrolidin-1-ylphenyl)propan-1-ol

(3S)-3-piperazin-1-yl-3-(4-pyrrolidin-1-ylphenyl)propan-1-ol (PubChem CID 171189780) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is (3S)-3-piperazin-1-yl-3-(4-pyrrolidin-1-ylphenyl)propan-1-ol.

Molecular Properties

Compound Name(3S)-3-piperazin-1-yl-3-(4-pyrrolidin-1-ylphenyl)propan-1-ol
PubChem CID171189780
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name(3S)-3-piperazin-1-yl-3-(4-pyrrolidin-1-ylphenyl)propan-1-ol
SMILESOCC[C@@H](c1ccc(N2CCCC2)cc1)N1CCNCC1
InChIInChI=1S/C17H27N3O/c21-14-7-17(20-12-8-18-9-13-20)15-3-5-16(6-4-15)19-10-1-2-11-19/h3-6,17-18,21H,1-2,7-14H2/t17-/m0/s1
InChIKeyUAJOFUJISTXUBK-KRWDZBQOSA-N
XLogP1.62
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-piperazin-1-yl-2-(4-pyrrolidin-1-ylphenyl)ethanol;hydrochloride
CID 171183683
1-[(1R)-1-(4-pyrrolidin-1-ylphenyl)pentyl]piperazine
CID 171308505
4-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]phenol
CID 171188975
(3R)-3-(4-fluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171173429
(3R)-3-(4-methylsulfanylphenyl)-3-piperazin-1-ylpropan-1-ol
CID 96846750
(3S)-3-piperazin-1-yl-3-[4-(trifluoromethyl)phenyl]propan-1-ol
CID 171174156
4-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]benzonitrile;hydrochloride
CID 171188974
(3R)-3-(4-phenylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171189192
(3S)-3-(4-ethylsulfanylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171189770
(3S)-3-(3,4-dibromophenyl)-3-piperazin-1-ylpropan-1-ol
CID 171189757
3-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]phenol
CID 171188985
4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]benzene-1,2-diol;hydrochloride
CID 171189404

Frequently Asked Questions

What is the IUPAC name of (3S)-3-piperazin-1-yl-3-(4-pyrrolidin-1-ylphenyl)propan-1-ol?
The IUPAC name of (3S)-3-piperazin-1-yl-3-(4-pyrrolidin-1-ylphenyl)propan-1-ol (CID 171189780) is (3S)-3-piperazin-1-yl-3-(4-pyrrolidin-1-ylphenyl)propan-1-ol.
What is the SMILES notation for (3S)-3-piperazin-1-yl-3-(4-pyrrolidin-1-ylphenyl)propan-1-ol?
The canonical SMILES for (3S)-3-piperazin-1-yl-3-(4-pyrrolidin-1-ylphenyl)propan-1-ol is OCC[C@@H](c1ccc(N2CCCC2)cc1)N1CCNCC1.
What is the InChIKey of (3S)-3-piperazin-1-yl-3-(4-pyrrolidin-1-ylphenyl)propan-1-ol?
The InChIKey is UAJOFUJISTXUBK-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H27N3O/c21-14-7-17(20-12-8-18-9-13-20)15-3-5-16(6-4-15)19-10-1-2-11-19/h3-6,17-18,21H,1-2,7-14H2/t17-/m0/s1.
What are the key properties of (3S)-3-piperazin-1-yl-3-(4-pyrrolidin-1-ylphenyl)propan-1-ol?
(3S)-3-piperazin-1-yl-3-(4-pyrrolidin-1-ylphenyl)propan-1-ol has a molecular weight of 289.42 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-piperazin-1-yl-3-(4-pyrrolidin-1-ylphenyl)propan-1-ol is sourced from PubChem (CID 171189780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).