5-(diethylamino)-2-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]phenol;dihydrochloride

C19H29Cl2N3OS — CID 171272314

IUPAC5-(diethylamino)-2-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]phenol;dihydrochloride
SMILESCCN(CC)c1ccc([C@H](c2cccs2)N2CCNCC2)c(O)c1.Cl.Cl
InChIInChI=1S/C19H27N3OS.2ClH/c1-3-21(4-2)15-7-8-16(17(23)14-15)19(18-6-5-13-24-18)22-11-9-20-10-12-22;;/h5-8,13-14,19-20,23H,3-4,9-12H2,1-2H3;2*1H/t19-;;/m1../s1
InChIKeyOQXHNZSWBDSRFN-JQDLGSOUSA-N
MW418.43 g/mol
LogP4.14
Rot. Bonds6

About 5-(diethylamino)-2-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]phenol;dihydrochloride

5-(diethylamino)-2-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]phenol;dihydrochloride (PubChem CID 171272314) has the molecular formula C19H29Cl2N3OS and a molecular weight of 418.43 g/mol. Its IUPAC name is 5-(diethylamino)-2-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]phenol;dihydrochloride.

Molecular Properties

Compound Name5-(diethylamino)-2-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]phenol;dihydrochloride
PubChem CID171272314
Molecular FormulaC19H29Cl2N3OS
Molecular Weight418.43 g/mol
Exact Mass417.14
IUPAC Name5-(diethylamino)-2-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]phenol;dihydrochloride
SMILESCCN(CC)c1ccc([C@H](c2cccs2)N2CCNCC2)c(O)c1.Cl.Cl
InChIInChI=1S/C19H27N3OS.2ClH/c1-3-21(4-2)15-7-8-16(17(23)14-15)19(18-6-5-13-24-18)22-11-9-20-10-12-22;;/h5-8,13-14,19-20,23H,3-4,9-12H2,1-2H3;2*1H/t19-;;/m1../s1
InChIKeyOQXHNZSWBDSRFN-JQDLGSOUSA-N
XLogP4.14
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 54.14
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

5-methyl-2-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol
CID 171294370
2-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol;dihydrochloride
CID 171287287
5-(diethylamino)-2-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol
CID 171284953
5-(diethylamino)-2-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171302291
5-(diethylamino)-2-[(1R)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride
CID 171310598
5-(diethylamino)-2-[(1R)-1-piperazin-1-ylpentyl]phenol;dihydrochloride
CID 171307249
5-(diethylamino)-2-[(1S)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
CID 171308548
2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-5-(diethylamino)phenol;dihydrochloride
CID 171272322
4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]benzene-1,2,3-triol
CID 171286810
3-fluoro-4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol
CID 171175142
2-fluoro-3-methyl-6-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol
CID 171300376
1-[(R)-(2,4-dimethylphenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171282255

Frequently Asked Questions

What is the IUPAC name of 5-(diethylamino)-2-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]phenol;dihydrochloride?
The IUPAC name of 5-(diethylamino)-2-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]phenol;dihydrochloride (CID 171272314) is 5-(diethylamino)-2-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]phenol;dihydrochloride.
What is the SMILES notation for 5-(diethylamino)-2-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]phenol;dihydrochloride?
The canonical SMILES for 5-(diethylamino)-2-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]phenol;dihydrochloride is CCN(CC)c1ccc([C@H](c2cccs2)N2CCNCC2)c(O)c1.Cl.Cl.
What is the InChIKey of 5-(diethylamino)-2-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]phenol;dihydrochloride?
The InChIKey is OQXHNZSWBDSRFN-JQDLGSOUSA-N. The full InChI is InChI=1S/C19H27N3OS.2ClH/c1-3-21(4-2)15-7-8-16(17(23)14-15)19(18-6-5-13-24-18)22-11-9-20-10-12-22;;/h5-8,13-14,19-20,23H,3-4,9-12H2,1-2H3;2*1H/t19-;;/m1../s1.
What are the key properties of 5-(diethylamino)-2-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]phenol;dihydrochloride?
5-(diethylamino)-2-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]phenol;dihydrochloride has a molecular weight of 418.43 g/mol, XLogP of 4.14, 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)-piperazin-1-yl(thiophen-2-yl)methyl]phenol;dihydrochloride is sourced from PubChem (CID 171272314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).