5-(diethylamino)-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol

C20H33N3O2 — CID 171284943

IUPAC5-(diethylamino)-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
SMILESCCN(CC)c1ccc([C@@H](C2CCOCC2)N2CCNCC2)c(O)c1
InChIInChI=1S/C20H33N3O2/c1-3-22(4-2)17-5-6-18(19(24)15-17)20(16-7-13-25-14-8-16)23-11-9-21-10-12-23/h5-6,15-16,20-21,24H,3-4,7-14H2,1-2H3/t20-/m1/s1
InChIKeyOEDUJPRYHZNKAW-HXUWFJFHSA-N
MW347.50 g/mol
LogP2.61
Rot. Bonds6

About 5-(diethylamino)-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol

5-(diethylamino)-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol (PubChem CID 171284943) has the molecular formula C20H33N3O2 and a molecular weight of 347.50 g/mol. Its IUPAC name is 5-(diethylamino)-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol.

Molecular Properties

Compound Name5-(diethylamino)-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
PubChem CID171284943
Molecular FormulaC20H33N3O2
Molecular Weight347.50 g/mol
Exact Mass347.26
IUPAC Name5-(diethylamino)-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
SMILESCCN(CC)c1ccc([C@@H](C2CCOCC2)N2CCNCC2)c(O)c1
InChIInChI=1S/C20H33N3O2/c1-3-22(4-2)17-5-6-18(19(24)15-17)20(16-7-13-25-14-8-16)23-11-9-21-10-12-23/h5-6,15-16,20-21,24H,3-4,7-14H2,1-2H3/t20-/m1/s1
InChIKeyOEDUJPRYHZNKAW-HXUWFJFHSA-N
XLogP2.61
TPSA47.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

4-[(S)-oxan-4-yl(piperazin-1-yl)methyl]benzene-1,3-diol
CID 171274036
N,N-diethyl-4-[(S)-oxan-4-yl(piperazin-1-yl)methyl]aniline
CID 171279360
5-bromo-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171277427
2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-5-(diethylamino)phenol;dihydrochloride
CID 171272322
5-(diethylamino)-2-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol
CID 171284953
1-[(R)-(2-fluoro-4-methylphenyl)-(oxan-4-yl)methyl]piperazine
CID 171287989
4-chloro-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171284751
5-(diethylamino)-2-[(1R)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride
CID 171310598
5-(diethylamino)-2-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]phenol;dihydrochloride
CID 171272314
5-(diethylamino)-2-[(1R)-1-piperazin-1-ylpentyl]phenol;dihydrochloride
CID 171307249
5-(diethylamino)-2-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171302291
2-fluoro-4-methyl-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171298220

Frequently Asked Questions

What is the IUPAC name of 5-(diethylamino)-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol?
The IUPAC name of 5-(diethylamino)-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol (CID 171284943) is 5-(diethylamino)-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol.
What is the SMILES notation for 5-(diethylamino)-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol?
The canonical SMILES for 5-(diethylamino)-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol is CCN(CC)c1ccc([C@@H](C2CCOCC2)N2CCNCC2)c(O)c1.
What is the InChIKey of 5-(diethylamino)-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol?
The InChIKey is OEDUJPRYHZNKAW-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H33N3O2/c1-3-22(4-2)17-5-6-18(19(24)15-17)20(16-7-13-25-14-8-16)23-11-9-21-10-12-23/h5-6,15-16,20-21,24H,3-4,7-14H2,1-2H3/t20-/m1/s1.
What are the key properties of 5-(diethylamino)-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol?
5-(diethylamino)-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol has a molecular weight of 347.50 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diethylamino)-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol is sourced from PubChem (CID 171284943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).