2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3-hydroxy-4-methoxybenzonitrile;dihydrochloride

C17H25Cl2N3O2 — CID 171299145

IUPAC2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3-hydroxy-4-methoxybenzonitrile;dihydrochloride
SMILESCOc1ccc(C#N)c([C@H](CC2CC2)N2CCNCC2)c1O.Cl.Cl
InChIInChI=1S/C17H23N3O2.2ClH/c1-22-15-5-4-13(11-18)16(17(15)21)14(10-12-2-3-12)20-8-6-19-7-9-20;;/h4-5,12,14,19,21H,2-3,6-10H2,1H3;2*1H/t14-;;/m0../s1
InChIKeyNVPKWTXNOVPKIQ-UTLKBRERSA-N
MW374.31 g/mol
LogP2.86
Rot. Bonds5

About 2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3-hydroxy-4-methoxybenzonitrile;dihydrochloride

2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3-hydroxy-4-methoxybenzonitrile;dihydrochloride (PubChem CID 171299145) has the molecular formula C17H25Cl2N3O2 and a molecular weight of 374.31 g/mol. Its IUPAC name is 2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3-hydroxy-4-methoxybenzonitrile;dihydrochloride.

Molecular Properties

Compound Name2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3-hydroxy-4-methoxybenzonitrile;dihydrochloride
PubChem CID171299145
Molecular FormulaC17H25Cl2N3O2
Molecular Weight374.31 g/mol
Exact Mass373.13
IUPAC Name2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3-hydroxy-4-methoxybenzonitrile;dihydrochloride
SMILESCOc1ccc(C#N)c([C@H](CC2CC2)N2CCNCC2)c1O.Cl.Cl
InChIInChI=1S/C17H23N3O2.2ClH/c1-22-15-5-4-13(11-18)16(17(15)21)14(10-12-2-3-12)20-8-6-19-7-9-20;;/h4-5,12,14,19,21H,2-3,6-10H2,1H3;2*1H/t14-;;/m0../s1
InChIKeyNVPKWTXNOVPKIQ-UTLKBRERSA-N
XLogP2.86
TPSA68.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.31
LogP ≤ 52.86
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

2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-fluoro-3-hydroxybenzonitrile;dihydrochloride
CID 171298586
4-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3,5-dimethoxyphenol;dihydrochloride
CID 171278888
3-hydroxy-4-methoxy-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]benzonitrile;dihydrochloride
CID 171301619
1-[(1S)-2-cyclopropyl-1-(2,4,6-trimethoxyphenyl)ethyl]piperazine
CID 171274739
3-hydroxy-4-methoxy-2-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]benzonitrile
CID 171299136
2,3-dibromo-4-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-6-methoxyphenol;dihydrochloride
CID 171296318
1-[(1S)-2-cyclopropyl-1-(2,3,4-trimethoxyphenyl)ethyl]piperazine
CID 171273829
2-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]benzonitrile;dihydrochloride
CID 171288069
4-fluoro-3-hydroxy-2-[(1R)-1-piperazin-1-ylpropyl]benzonitrile;dihydrochloride
CID 171301037
4-fluoro-3-hydroxy-2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzonitrile;dihydrochloride
CID 171298594
4-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3,5-dimethylphenol;dihydrochloride
CID 171272960
1-[(1R)-2-cyclopropyl-1-(3-fluoro-4-methoxyphenyl)ethyl]piperazine
CID 171168840

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3-hydroxy-4-methoxybenzonitrile;dihydrochloride?
The IUPAC name of 2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3-hydroxy-4-methoxybenzonitrile;dihydrochloride (CID 171299145) is 2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3-hydroxy-4-methoxybenzonitrile;dihydrochloride.
What is the SMILES notation for 2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3-hydroxy-4-methoxybenzonitrile;dihydrochloride?
The canonical SMILES for 2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3-hydroxy-4-methoxybenzonitrile;dihydrochloride is COc1ccc(C#N)c([C@H](CC2CC2)N2CCNCC2)c1O.Cl.Cl.
What is the InChIKey of 2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3-hydroxy-4-methoxybenzonitrile;dihydrochloride?
The InChIKey is NVPKWTXNOVPKIQ-UTLKBRERSA-N. The full InChI is InChI=1S/C17H23N3O2.2ClH/c1-22-15-5-4-13(11-18)16(17(15)21)14(10-12-2-3-12)20-8-6-19-7-9-20;;/h4-5,12,14,19,21H,2-3,6-10H2,1H3;2*1H/t14-;;/m0../s1.
What are the key properties of 2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3-hydroxy-4-methoxybenzonitrile;dihydrochloride?
2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3-hydroxy-4-methoxybenzonitrile;dihydrochloride has a molecular weight of 374.31 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3-hydroxy-4-methoxybenzonitrile;dihydrochloride is sourced from PubChem (CID 171299145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).