5-(diethylamino)-2-[(1R)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride

C20H37Cl2N3O — CID 171310598

IUPAC5-(diethylamino)-2-[(1R)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride
SMILESCCN(CC)c1ccc([C@@H](CCC(C)C)N2CCNCC2)c(O)c1.Cl.Cl
InChIInChI=1S/C20H35N3O.2ClH/c1-5-22(6-2)17-8-9-18(20(24)15-17)19(10-7-16(3)4)23-13-11-21-12-14-23;;/h8-9,15-16,19,21,24H,5-7,10-14H2,1-4H3;2*1H/t19-;;/m1../s1
InChIKeyVLFARJMAVPCRAL-JQDLGSOUSA-N
MW406.44 g/mol
LogP4.46
Rot. Bonds8

About 5-(diethylamino)-2-[(1R)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride

5-(diethylamino)-2-[(1R)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride (PubChem CID 171310598) has the molecular formula C20H37Cl2N3O and a molecular weight of 406.44 g/mol. Its IUPAC name is 5-(diethylamino)-2-[(1R)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride.

Molecular Properties

Compound Name5-(diethylamino)-2-[(1R)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride
PubChem CID171310598
Molecular FormulaC20H37Cl2N3O
Molecular Weight406.44 g/mol
Exact Mass405.23
IUPAC Name5-(diethylamino)-2-[(1R)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride
SMILESCCN(CC)c1ccc([C@@H](CCC(C)C)N2CCNCC2)c(O)c1.Cl.Cl
InChIInChI=1S/C20H35N3O.2ClH/c1-5-22(6-2)17-8-9-18(20(24)15-17)19(10-7-16(3)4)23-13-11-21-12-14-23;;/h8-9,15-16,19,21,24H,5-7,10-14H2,1-4H3;2*1H/t19-;;/m1../s1
InChIKeyVLFARJMAVPCRAL-JQDLGSOUSA-N
XLogP4.46
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 54.46
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'}

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Related Compounds

5-(diethylamino)-2-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171302291
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
5-bromo-2-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride
CID 171310144
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
3-fluoro-4-[(1R)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride
CID 171310658
4-methyl-2-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride
CID 171310034
2-[(1R)-4-methyl-1-piperazin-1-ylpentyl]-5-phenylmethoxyphenol;dihydrochloride
CID 171311256
5-(diethylamino)-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171284943
4-[(1S)-1-piperazin-1-ylpentyl]benzene-1,3-diol;dihydrochloride
CID 171308726

Frequently Asked Questions

What is the IUPAC name of 5-(diethylamino)-2-[(1R)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride?
The IUPAC name of 5-(diethylamino)-2-[(1R)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride (CID 171310598) is 5-(diethylamino)-2-[(1R)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride.
What is the SMILES notation for 5-(diethylamino)-2-[(1R)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride?
The canonical SMILES for 5-(diethylamino)-2-[(1R)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride is CCN(CC)c1ccc([C@@H](CCC(C)C)N2CCNCC2)c(O)c1.Cl.Cl.
What is the InChIKey of 5-(diethylamino)-2-[(1R)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride?
The InChIKey is VLFARJMAVPCRAL-JQDLGSOUSA-N. The full InChI is InChI=1S/C20H35N3O.2ClH/c1-5-22(6-2)17-8-9-18(20(24)15-17)19(10-7-16(3)4)23-13-11-21-12-14-23;;/h8-9,15-16,19,21,24H,5-7,10-14H2,1-4H3;2*1H/t19-;;/m1../s1.
What are the key properties of 5-(diethylamino)-2-[(1R)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride?
5-(diethylamino)-2-[(1R)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride has a molecular weight of 406.44 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diethylamino)-2-[(1R)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride is sourced from PubChem (CID 171310598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).