5-(diethylamino)-2-[(1S)-1-piperazin-1-ylhexyl]phenol;dihydrochloride

C20H37Cl2N3O — CID 171308548

IUPAC5-(diethylamino)-2-[(1S)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
SMILESCCCCC[C@@H](c1ccc(N(CC)CC)cc1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C20H35N3O.2ClH/c1-4-7-8-9-19(23-14-12-21-13-15-23)18-11-10-17(16-20(18)24)22(5-2)6-3;;/h10-11,16,19,21,24H,4-9,12-15H2,1-3H3;2*1H/t19-;;/m0../s1
InChIKeyGVOXEAMLSJUSNP-TXEPZDRESA-N
MW406.44 g/mol
LogP4.61
Rot. Bonds9

About 5-(diethylamino)-2-[(1S)-1-piperazin-1-ylhexyl]phenol;dihydrochloride

5-(diethylamino)-2-[(1S)-1-piperazin-1-ylhexyl]phenol;dihydrochloride (PubChem CID 171308548) has the molecular formula C20H37Cl2N3O and a molecular weight of 406.44 g/mol. Its IUPAC name is 5-(diethylamino)-2-[(1S)-1-piperazin-1-ylhexyl]phenol;dihydrochloride.

Molecular Properties

Compound Name5-(diethylamino)-2-[(1S)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
PubChem CID171308548
Molecular FormulaC20H37Cl2N3O
Molecular Weight406.44 g/mol
Exact Mass405.23
IUPAC Name5-(diethylamino)-2-[(1S)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
SMILESCCCCC[C@@H](c1ccc(N(CC)CC)cc1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C20H35N3O.2ClH/c1-4-7-8-9-19(23-14-12-21-13-15-23)18-11-10-17(16-20(18)24)22(5-2)6-3;;/h10-11,16,19,21,24H,4-9,12-15H2,1-3H3;2*1H/t19-;;/m0../s1
InChIKeyGVOXEAMLSJUSNP-TXEPZDRESA-N
XLogP4.61
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(diethylamino)-2-[(1R)-1-piperazin-1-ylpentyl]phenol;dihydrochloride
CID 171307249
5-(diethylamino)-2-[(1R)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride
CID 171310598
5-(diethylamino)-2-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171302291
5-methyl-2-[(1R)-1-piperazin-1-ylhexyl]phenol
CID 171308211
2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-5-(diethylamino)phenol;dihydrochloride
CID 171272322
5-bromo-2-[(1R)-1-piperazin-1-ylhexyl]phenol
CID 171307789
5-bromo-2-[(1S)-1-piperazin-1-ylhexyl]phenol
CID 171309087
4-[(1S)-1-piperazin-1-ylpentyl]benzene-1,3-diol;dihydrochloride
CID 171308726
2-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
CID 171307505
N,N-diethyl-4-[(1S)-1-piperazin-1-ylhexyl]aniline
CID 171309273
5-(diethylamino)-2-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol
CID 171284953
5-(diethylamino)-2-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]phenol;dihydrochloride
CID 171272314

Frequently Asked Questions

What is the IUPAC name of 5-(diethylamino)-2-[(1S)-1-piperazin-1-ylhexyl]phenol;dihydrochloride?
The IUPAC name of 5-(diethylamino)-2-[(1S)-1-piperazin-1-ylhexyl]phenol;dihydrochloride (CID 171308548) is 5-(diethylamino)-2-[(1S)-1-piperazin-1-ylhexyl]phenol;dihydrochloride.
What is the SMILES notation for 5-(diethylamino)-2-[(1S)-1-piperazin-1-ylhexyl]phenol;dihydrochloride?
The canonical SMILES for 5-(diethylamino)-2-[(1S)-1-piperazin-1-ylhexyl]phenol;dihydrochloride is CCCCC[C@@H](c1ccc(N(CC)CC)cc1O)N1CCNCC1.Cl.Cl.
What is the InChIKey of 5-(diethylamino)-2-[(1S)-1-piperazin-1-ylhexyl]phenol;dihydrochloride?
The InChIKey is GVOXEAMLSJUSNP-TXEPZDRESA-N. The full InChI is InChI=1S/C20H35N3O.2ClH/c1-4-7-8-9-19(23-14-12-21-13-15-23)18-11-10-17(16-20(18)24)22(5-2)6-3;;/h10-11,16,19,21,24H,4-9,12-15H2,1-3H3;2*1H/t19-;;/m0../s1.
What are the key properties of 5-(diethylamino)-2-[(1S)-1-piperazin-1-ylhexyl]phenol;dihydrochloride?
5-(diethylamino)-2-[(1S)-1-piperazin-1-ylhexyl]phenol;dihydrochloride has a molecular weight of 406.44 g/mol, XLogP of 4.61, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diethylamino)-2-[(1S)-1-piperazin-1-ylhexyl]phenol;dihydrochloride is sourced from PubChem (CID 171308548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).