(3S)-3-anthracen-9-yl-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride

C23H29ClN2O — CID 171189797

IUPAC(3S)-3-anthracen-9-yl-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
SMILESCC(C)(CO)[C@H](c1c2ccccc2cc2ccccc12)N1CCNCC1.Cl
InChIInChI=1S/C23H28N2O.ClH/c1-23(2,16-26)22(25-13-11-24-12-14-25)21-19-9-5-3-7-17(19)15-18-8-4-6-10-20(18)21;/h3-10,15,22,24,26H,11-14,16H2,1-2H3;1H/t22-;/m0./s1
InChIKeyOBSOOZZVYKMWDH-FTBISJDPSA-N
MW384.95 g/mol
LogP4.38
Rot. Bonds4

About (3S)-3-anthracen-9-yl-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride

(3S)-3-anthracen-9-yl-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride (PubChem CID 171189797) has the molecular formula C23H29ClN2O and a molecular weight of 384.95 g/mol. Its IUPAC name is (3S)-3-anthracen-9-yl-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride.

Molecular Properties

Compound Name(3S)-3-anthracen-9-yl-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
PubChem CID171189797
Molecular FormulaC23H29ClN2O
Molecular Weight384.95 g/mol
Exact Mass384.20
IUPAC Name(3S)-3-anthracen-9-yl-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
SMILESCC(C)(CO)[C@H](c1c2ccccc2cc2ccccc12)N1CCNCC1.Cl
InChIInChI=1S/C23H28N2O.ClH/c1-23(2,16-26)22(25-13-11-24-12-14-25)21-19-9-5-3-7-17(19)15-18-8-4-6-10-20(18)21;/h3-10,15,22,24,26H,11-14,16H2,1-2H3;1H/t22-;/m0./s1
InChIKeyOBSOOZZVYKMWDH-FTBISJDPSA-N
XLogP4.38
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.95
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-anthracen-9-yl-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171190386
(3R)-3-(2-ethoxynaphthalen-1-yl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171190278
(3R)-3-(2-methoxynaphthalen-1-yl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171190221
(3S)-3-(2,6-difluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171179281
4-[(1R)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]naphthalen-1-ol
CID 171190699
1-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]naphthalen-2-ol
CID 171281801
4-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-3,5-dimethylphenol
CID 171189836
1-[(1S)-1-anthracen-9-yl-2-fluoroethyl]piperazine;hydrochloride
CID 171181642
(3R)-3-(2-chloro-6-fluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171175887
(3R)-3-(3-fluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171178483
(3R)-3-(2,3-dichlorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171190034
(3S)-3-(2-tert-butylsulfanylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171190872

Frequently Asked Questions

What is the IUPAC name of (3S)-3-anthracen-9-yl-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The IUPAC name of (3S)-3-anthracen-9-yl-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride (CID 171189797) is (3S)-3-anthracen-9-yl-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride.
What is the SMILES notation for (3S)-3-anthracen-9-yl-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The canonical SMILES for (3S)-3-anthracen-9-yl-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride is CC(C)(CO)[C@H](c1c2ccccc2cc2ccccc12)N1CCNCC1.Cl.
What is the InChIKey of (3S)-3-anthracen-9-yl-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The InChIKey is OBSOOZZVYKMWDH-FTBISJDPSA-N. The full InChI is InChI=1S/C23H28N2O.ClH/c1-23(2,16-26)22(25-13-11-24-12-14-25)21-19-9-5-3-7-17(19)15-18-8-4-6-10-20(18)21;/h3-10,15,22,24,26H,11-14,16H2,1-2H3;1H/t22-;/m0./s1.
What are the key properties of (3S)-3-anthracen-9-yl-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride?
(3S)-3-anthracen-9-yl-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride has a molecular weight of 384.95 g/mol, XLogP of 4.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-anthracen-9-yl-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride is sourced from PubChem (CID 171189797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).