(3S)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride

C14H20Cl2N4O4 — CID 171306169

IUPAC(3S)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
SMILESCOc1cc([C@H](CC#N)N2CCNCC2)cc([N+](=O)[O-])c1O.Cl.Cl
InChIInChI=1S/C14H18N4O4.2ClH/c1-22-13-9-10(8-12(14(13)19)18(20)21)11(2-3-15)17-6-4-16-5-7-17;;/h8-9,11,16,19H,2,4-7H2,1H3;2*1H/t11-;;/m0../s1
InChIKeyNCGMIMRLNGFDRK-IDMXKUIJSA-N
MW379.24 g/mol
LogP2.01
Rot. Bonds5

About (3S)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride

(3S)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride (PubChem CID 171306169) has the molecular formula C14H20Cl2N4O4 and a molecular weight of 379.24 g/mol. Its IUPAC name is (3S)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride.

Molecular Properties

Compound Name(3S)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
PubChem CID171306169
Molecular FormulaC14H20Cl2N4O4
Molecular Weight379.24 g/mol
Exact Mass378.09
IUPAC Name(3S)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
SMILESCOc1cc([C@H](CC#N)N2CCNCC2)cc([N+](=O)[O-])c1O.Cl.Cl
InChIInChI=1S/C14H18N4O4.2ClH/c1-22-13-9-10(8-12(14(13)19)18(20)21)11(2-3-15)17-6-4-16-5-7-17;;/h8-9,11,16,19H,2,4-7H2,1H3;2*1H/t11-;;/m0../s1
InChIKeyNCGMIMRLNGFDRK-IDMXKUIJSA-N
XLogP2.01
TPSA111.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.24
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3S)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methoxy-6-nitro-4-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171303811
2-methoxy-6-nitro-4-[(1S)-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171279403
2-methoxy-6-nitro-4-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171292025
2-methoxy-6-nitro-4-[(1R)-1-piperazin-1-ylpentyl]phenol
CID 171307979
(3S)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306414
(3R)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306856
4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxy-6-nitrophenol
CID 171279436
4-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-2-methoxy-6-nitrophenol
CID 171292032
4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-2-methoxy-6-nitrophenol;hydrochloride
CID 171190134
(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
2-methoxy-6-nitro-4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol
CID 171292046

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The IUPAC name of (3S)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride (CID 171306169) is (3S)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride.
What is the SMILES notation for (3S)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The canonical SMILES for (3S)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride is COc1cc([C@H](CC#N)N2CCNCC2)cc([N+](=O)[O-])c1O.Cl.Cl.
What is the InChIKey of (3S)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The InChIKey is NCGMIMRLNGFDRK-IDMXKUIJSA-N. The full InChI is InChI=1S/C14H18N4O4.2ClH/c1-22-13-9-10(8-12(14(13)19)18(20)21)11(2-3-15)17-6-4-16-5-7-17;;/h8-9,11,16,19H,2,4-7H2,1H3;2*1H/t11-;;/m0../s1.
What are the key properties of (3S)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
(3S)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride has a molecular weight of 379.24 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride is sourced from PubChem (CID 171306169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).