6-chloro-3-methoxy-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol

C17H25ClN2O3 — CID 171298619

IUPAC6-chloro-3-methoxy-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol
SMILESCOc1ccc(Cl)c(O)c1[C@H](C1CCOCC1)N1CCNCC1
InChIInChI=1S/C17H25ClN2O3/c1-22-14-3-2-13(18)17(21)15(14)16(12-4-10-23-11-5-12)20-8-6-19-7-9-20/h2-3,12,16,19,21H,4-11H2,1H3/t16-/m0/s1
InChIKeyRBEGODUAZDAIOB-INIZCTEOSA-N
MW340.85 g/mol
LogP2.43
Rot. Bonds4

About 6-chloro-3-methoxy-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol

6-chloro-3-methoxy-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol (PubChem CID 171298619) has the molecular formula C17H25ClN2O3 and a molecular weight of 340.85 g/mol. Its IUPAC name is 6-chloro-3-methoxy-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol.

Molecular Properties

Compound Name6-chloro-3-methoxy-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol
PubChem CID171298619
Molecular FormulaC17H25ClN2O3
Molecular Weight340.85 g/mol
Exact Mass340.16
IUPAC Name6-chloro-3-methoxy-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol
SMILESCOc1ccc(Cl)c(O)c1[C@H](C1CCOCC1)N1CCNCC1
InChIInChI=1S/C17H25ClN2O3/c1-22-14-3-2-13(18)17(21)15(14)16(12-4-10-23-11-5-12)20-8-6-19-7-9-20/h2-3,12,16,19,21H,4-11H2,1H3/t16-/m0/s1
InChIKeyRBEGODUAZDAIOB-INIZCTEOSA-N
XLogP2.43
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.85
LogP ≤ 52.43
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

6-chloro-2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-3-methoxyphenol;dihydrochloride
CID 171298612
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
3-hydroxy-4-methoxy-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]benzonitrile;dihydrochloride
CID 171301619
2-methoxy-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171294267
1-[(S)-(2-fluoro-6-methoxyphenyl)-(oxan-4-yl)methyl]piperazine
CID 171280770
3,5-dimethoxy-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171278919
1-[(R)-oxan-4-yl-(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 171286451
1-[(R)-(3-chloro-2,6-difluorophenyl)-(oxan-4-yl)methyl]piperazine
CID 171292469
3,6-difluoro-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171297619
6-chloro-2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-3-fluorophenol
CID 171299570
6-amino-3-methyl-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171300539

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-methoxy-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol?
The IUPAC name of 6-chloro-3-methoxy-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol (CID 171298619) is 6-chloro-3-methoxy-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol.
What is the SMILES notation for 6-chloro-3-methoxy-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol?
The canonical SMILES for 6-chloro-3-methoxy-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol is COc1ccc(Cl)c(O)c1[C@H](C1CCOCC1)N1CCNCC1.
What is the InChIKey of 6-chloro-3-methoxy-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol?
The InChIKey is RBEGODUAZDAIOB-INIZCTEOSA-N. The full InChI is InChI=1S/C17H25ClN2O3/c1-22-14-3-2-13(18)17(21)15(14)16(12-4-10-23-11-5-12)20-8-6-19-7-9-20/h2-3,12,16,19,21H,4-11H2,1H3/t16-/m0/s1.
What are the key properties of 6-chloro-3-methoxy-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol?
6-chloro-3-methoxy-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol has a molecular weight of 340.85 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-methoxy-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol is sourced from PubChem (CID 171298619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).