(3S)-3-(2-hydroxy-4-phenylmethoxyphenyl)-3-piperazin-1-ylpropanenitrile

C20H23N3O2 — CID 171306383

IUPAC(3S)-3-(2-hydroxy-4-phenylmethoxyphenyl)-3-piperazin-1-ylpropanenitrile
SMILESN#CC[C@@H](c1ccc(OCc2ccccc2)cc1O)N1CCNCC1
InChIInChI=1S/C20H23N3O2/c21-9-8-19(23-12-10-22-11-13-23)18-7-6-17(14-20(18)24)25-15-16-4-2-1-3-5-16/h1-7,14,19,22,24H,8,10-13,15H2/t19-/m0/s1
InChIKeyPCQVVMCCDBEGGN-IBGZPJMESA-N
MW337.42 g/mol
LogP2.83
Rot. Bonds6

About (3S)-3-(2-hydroxy-4-phenylmethoxyphenyl)-3-piperazin-1-ylpropanenitrile

(3S)-3-(2-hydroxy-4-phenylmethoxyphenyl)-3-piperazin-1-ylpropanenitrile (PubChem CID 171306383) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is (3S)-3-(2-hydroxy-4-phenylmethoxyphenyl)-3-piperazin-1-ylpropanenitrile.

Molecular Properties

Compound Name(3S)-3-(2-hydroxy-4-phenylmethoxyphenyl)-3-piperazin-1-ylpropanenitrile
PubChem CID171306383
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name(3S)-3-(2-hydroxy-4-phenylmethoxyphenyl)-3-piperazin-1-ylpropanenitrile
SMILESN#CC[C@@H](c1ccc(OCc2ccccc2)cc1O)N1CCNCC1
InChIInChI=1S/C20H23N3O2/c21-9-8-19(23-12-10-22-11-13-23)18-7-6-17(14-20(18)24)25-15-16-4-2-1-3-5-16/h1-7,14,19,22,24H,8,10-13,15H2/t19-/m0/s1
InChIKeyPCQVVMCCDBEGGN-IBGZPJMESA-N
XLogP2.83
TPSA68.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-(4-phenylmethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171307026
2-[(1R)-4-methyl-1-piperazin-1-ylpentyl]-5-phenylmethoxyphenol;dihydrochloride
CID 171311256
5-phenylmethoxy-2-[(1S)-1-piperazin-1-ylethyl]phenol
CID 171283032
5-phenylmethoxy-2-[(1S)-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171283033
5-phenylmethoxy-2-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
CID 171295657
(3S)-3-(4-bromo-2-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306047
(3R)-3-(4-bromo-2-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306792
2-[(S)-cyclopentyl(piperazin-1-yl)methyl]-5-phenylmethoxyphenol;dihydrochloride
CID 171283049
(2R)-2-(4-phenylmethoxyphenyl)-2-piperazin-1-ylethanol;hydrochloride
CID 171183535
(3S)-3-(2,4-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305890
2,3-dihydroxy-3-(2-hydroxy-4-phenylmethoxyphenyl)propanenitrile
CID 171871416
1-[(1S)-1-(4-phenylmethoxyphenyl)propyl]piperazine;dihydrochloride
CID 171281105

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-hydroxy-4-phenylmethoxyphenyl)-3-piperazin-1-ylpropanenitrile?
The IUPAC name of (3S)-3-(2-hydroxy-4-phenylmethoxyphenyl)-3-piperazin-1-ylpropanenitrile (CID 171306383) is (3S)-3-(2-hydroxy-4-phenylmethoxyphenyl)-3-piperazin-1-ylpropanenitrile.
What is the SMILES notation for (3S)-3-(2-hydroxy-4-phenylmethoxyphenyl)-3-piperazin-1-ylpropanenitrile?
The canonical SMILES for (3S)-3-(2-hydroxy-4-phenylmethoxyphenyl)-3-piperazin-1-ylpropanenitrile is N#CC[C@@H](c1ccc(OCc2ccccc2)cc1O)N1CCNCC1.
What is the InChIKey of (3S)-3-(2-hydroxy-4-phenylmethoxyphenyl)-3-piperazin-1-ylpropanenitrile?
The InChIKey is PCQVVMCCDBEGGN-IBGZPJMESA-N. The full InChI is InChI=1S/C20H23N3O2/c21-9-8-19(23-12-10-22-11-13-23)18-7-6-17(14-20(18)24)25-15-16-4-2-1-3-5-16/h1-7,14,19,22,24H,8,10-13,15H2/t19-/m0/s1.
What are the key properties of (3S)-3-(2-hydroxy-4-phenylmethoxyphenyl)-3-piperazin-1-ylpropanenitrile?
(3S)-3-(2-hydroxy-4-phenylmethoxyphenyl)-3-piperazin-1-ylpropanenitrile has a molecular weight of 337.42 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-hydroxy-4-phenylmethoxyphenyl)-3-piperazin-1-ylpropanenitrile is sourced from PubChem (CID 171306383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).