3,5-dimethoxy-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol

C18H28N2O4 — CID 171278919

IUPAC3,5-dimethoxy-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol
SMILESCOc1cc(O)c([C@H](C2CCOCC2)N2CCNCC2)c(OC)c1
InChIInChI=1S/C18H28N2O4/c1-22-14-11-15(21)17(16(12-14)23-2)18(13-3-9-24-10-4-13)20-7-5-19-6-8-20/h11-13,18-19,21H,3-10H2,1-2H3/t18-/m0/s1
InChIKeyZVHRBEZFGFJVDX-SFHVURJKSA-N
MW336.43 g/mol
LogP1.78
Rot. Bonds5

About 3,5-dimethoxy-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol

3,5-dimethoxy-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol (PubChem CID 171278919) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is 3,5-dimethoxy-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol.

Molecular Properties

Compound Name3,5-dimethoxy-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol
PubChem CID171278919
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Name3,5-dimethoxy-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol
SMILESCOc1cc(O)c([C@H](C2CCOCC2)N2CCNCC2)c(OC)c1
InChIInChI=1S/C18H28N2O4/c1-22-14-11-15(21)17(16(12-14)23-2)18(13-3-9-24-10-4-13)20-7-5-19-6-8-20/h11-13,18-19,21H,3-10H2,1-2H3/t18-/m0/s1
InChIKeyZVHRBEZFGFJVDX-SFHVURJKSA-N
XLogP1.78
TPSA63.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3,5-dimethoxy-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol 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-[(R)-cyclopropyl(piperazin-1-yl)methyl]-3,5-dimethoxyphenol;dihydrochloride
CID 171291535
1-[(R)-(3,5-dimethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171286306
1-[(S)-(3,5-dimethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171273678
2-bromo-4-methoxy-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171301218
1-[(S)-(2,4-dimethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171274767
4-methoxy-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171275905
2-bromo-4-methoxy-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171301219
3-hydroxy-4-methoxy-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]benzonitrile;dihydrochloride
CID 171301619
3-bromo-6-methoxy-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171301139
6-chloro-3-methoxy-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171298619
3-bromo-6-methoxy-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171298660
3,5-dimethyl-4-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171272954

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol?
The IUPAC name of 3,5-dimethoxy-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol (CID 171278919) is 3,5-dimethoxy-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol.
What is the SMILES notation for 3,5-dimethoxy-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol?
The canonical SMILES for 3,5-dimethoxy-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol is COc1cc(O)c([C@H](C2CCOCC2)N2CCNCC2)c(OC)c1.
What is the InChIKey of 3,5-dimethoxy-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol?
The InChIKey is ZVHRBEZFGFJVDX-SFHVURJKSA-N. The full InChI is InChI=1S/C18H28N2O4/c1-22-14-11-15(21)17(16(12-14)23-2)18(13-3-9-24-10-4-13)20-7-5-19-6-8-20/h11-13,18-19,21H,3-10H2,1-2H3/t18-/m0/s1.
What are the key properties of 3,5-dimethoxy-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol?
3,5-dimethoxy-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol has a molecular weight of 336.43 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol is sourced from PubChem (CID 171278919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).