3-hydroxy-4-methoxy-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]benzonitrile;dihydrochloride

C18H27Cl2N3O3 — CID 171301619

IUPAC3-hydroxy-4-methoxy-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]benzonitrile;dihydrochloride
SMILESCOc1ccc(C#N)c([C@@H](C2CCOCC2)N2CCNCC2)c1O.Cl.Cl
InChIInChI=1S/C18H25N3O3.2ClH/c1-23-15-3-2-14(12-19)16(18(15)22)17(13-4-10-24-11-5-13)21-8-6-20-7-9-21;;/h2-3,13,17,20,22H,4-11H2,1H3;2*1H/t17-;;/m1../s1
InChIKeyWVEZVKYQXBTXNG-ZEECNFPPSA-N
MW404.34 g/mol
LogP2.49
Rot. Bonds4

About 3-hydroxy-4-methoxy-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]benzonitrile;dihydrochloride

3-hydroxy-4-methoxy-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]benzonitrile;dihydrochloride (PubChem CID 171301619) has the molecular formula C18H27Cl2N3O3 and a molecular weight of 404.34 g/mol. Its IUPAC name is 3-hydroxy-4-methoxy-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]benzonitrile;dihydrochloride.

Molecular Properties

Compound Name3-hydroxy-4-methoxy-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]benzonitrile;dihydrochloride
PubChem CID171301619
Molecular FormulaC18H27Cl2N3O3
Molecular Weight404.34 g/mol
Exact Mass403.14
IUPAC Name3-hydroxy-4-methoxy-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]benzonitrile;dihydrochloride
SMILESCOc1ccc(C#N)c([C@@H](C2CCOCC2)N2CCNCC2)c1O.Cl.Cl
InChIInChI=1S/C18H25N3O3.2ClH/c1-23-15-3-2-14(12-19)16(18(15)22)17(13-4-10-24-11-5-13)21-8-6-20-7-9-21;;/h2-3,13,17,20,22H,4-11H2,1H3;2*1H/t17-;;/m1../s1
InChIKeyWVEZVKYQXBTXNG-ZEECNFPPSA-N
XLogP2.49
TPSA77.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.34
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-hydroxy-4-methoxy-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]benzonitrile;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

3-bromo-6-methoxy-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171301139
3-bromo-6-methoxy-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171298660
6-chloro-3-methoxy-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171298619
2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3-hydroxy-4-methoxybenzonitrile;dihydrochloride
CID 171299145
3,5-dimethoxy-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171278919
2-methoxy-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171294267
2-bromo-4-methoxy-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171301219
1-[(S)-(2-fluoro-6-methoxyphenyl)-(oxan-4-yl)methyl]piperazine
CID 171280770
2-bromo-4-methoxy-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171301218
1-[(R)-oxan-4-yl-(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 171286451
6-amino-3-methyl-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171300539
3-hydroxy-4-methoxy-2-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]benzonitrile
CID 171299136

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-methoxy-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]benzonitrile;dihydrochloride?
The IUPAC name of 3-hydroxy-4-methoxy-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]benzonitrile;dihydrochloride (CID 171301619) is 3-hydroxy-4-methoxy-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]benzonitrile;dihydrochloride.
What is the SMILES notation for 3-hydroxy-4-methoxy-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]benzonitrile;dihydrochloride?
The canonical SMILES for 3-hydroxy-4-methoxy-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]benzonitrile;dihydrochloride is COc1ccc(C#N)c([C@@H](C2CCOCC2)N2CCNCC2)c1O.Cl.Cl.
What is the InChIKey of 3-hydroxy-4-methoxy-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]benzonitrile;dihydrochloride?
The InChIKey is WVEZVKYQXBTXNG-ZEECNFPPSA-N. The full InChI is InChI=1S/C18H25N3O3.2ClH/c1-23-15-3-2-14(12-19)16(18(15)22)17(13-4-10-24-11-5-13)21-8-6-20-7-9-21;;/h2-3,13,17,20,22H,4-11H2,1H3;2*1H/t17-;;/m1../s1.
What are the key properties of 3-hydroxy-4-methoxy-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]benzonitrile;dihydrochloride?
3-hydroxy-4-methoxy-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]benzonitrile;dihydrochloride has a molecular weight of 404.34 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-methoxy-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]benzonitrile;dihydrochloride is sourced from PubChem (CID 171301619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).