(3S)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride

C14H20Cl3N3O2 — CID 171306414

IUPAC(3S)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
SMILESCOc1cc([C@H](CC#N)N2CCNCC2)cc(Cl)c1O.Cl.Cl
InChIInChI=1S/C14H18ClN3O2.2ClH/c1-20-13-9-10(8-11(15)14(13)19)12(2-3-16)18-6-4-17-5-7-18;;/h8-9,12,17,19H,2,4-7H2,1H3;2*1H/t12-;;/m0../s1
InChIKeyOENWTCVFHYUQHC-LTCKWSDVSA-N
MW368.69 g/mol
LogP2.76
Rot. Bonds4

About (3S)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride

(3S)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride (PubChem CID 171306414) has the molecular formula C14H20Cl3N3O2 and a molecular weight of 368.69 g/mol. Its IUPAC name is (3S)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride.

Molecular Properties

Compound Name(3S)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
PubChem CID171306414
Molecular FormulaC14H20Cl3N3O2
Molecular Weight368.69 g/mol
Exact Mass367.06
IUPAC Name(3S)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
SMILESCOc1cc([C@H](CC#N)N2CCNCC2)cc(Cl)c1O.Cl.Cl
InChIInChI=1S/C14H18ClN3O2.2ClH/c1-20-13-9-10(8-11(15)14(13)19)12(2-3-16)18-6-4-17-5-7-18;;/h8-9,12,17,19H,2,4-7H2,1H3;2*1H/t12-;;/m0../s1
InChIKeyOENWTCVFHYUQHC-LTCKWSDVSA-N
XLogP2.76
TPSA68.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.69
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306856
2-chloro-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-6-methoxyphenol;hydrochloride
CID 171182151
2-chloro-6-methoxy-4-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171296208
2-chloro-6-methoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171304123
(3S)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306169
(3S)-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306332
(3S)-3-(3,5-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305828
(3S)-3-(3-chloro-4-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305945
4-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-2,6-dimethoxyphenol;dihydrochloride
CID 171273772
(3R)-3-(4-hydroxy-3,5-dimethylphenyl)-3-piperazin-1-ylpropanenitrile
CID 171306803
2-chloro-4-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]-6-methoxyphenol;dihydrochloride
CID 171296210
(3R)-3-(3,5-dihydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306583

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The IUPAC name of (3S)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride (CID 171306414) is (3S)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride.
What is the SMILES notation for (3S)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The canonical SMILES for (3S)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride is COc1cc([C@H](CC#N)N2CCNCC2)cc(Cl)c1O.Cl.Cl.
What is the InChIKey of (3S)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The InChIKey is OENWTCVFHYUQHC-LTCKWSDVSA-N. The full InChI is InChI=1S/C14H18ClN3O2.2ClH/c1-20-13-9-10(8-11(15)14(13)19)12(2-3-16)18-6-4-17-5-7-18;;/h8-9,12,17,19H,2,4-7H2,1H3;2*1H/t12-;;/m0../s1.
What are the key properties of (3S)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
(3S)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride has a molecular weight of 368.69 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride is sourced from PubChem (CID 171306414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).