(1R)-1-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]pentane-1,5-diamine;dihydrochloride

C23H40Cl2N4O — CID 170355270

IUPAC(1R)-1-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]pentane-1,5-diamine;dihydrochloride
SMILESCCCCCCCCCCc1ccc(-c2noc([C@H](N)CCCCN)n2)cc1.Cl.Cl
InChIInChI=1S/C23H38N4O.2ClH/c1-2-3-4-5-6-7-8-9-12-19-14-16-20(17-15-19)22-26-23(28-27-22)21(25)13-10-11-18-24;;/h14-17,21H,2-13,18,24-25H2,1H3;2*1H/t21-;;/m1../s1
InChIKeyWRNLTEMQGIUGIM-GHVWMZMZSA-N
MW459.51 g/mol
LogP6.39
Rot. Bonds15

About (1R)-1-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]pentane-1,5-diamine;dihydrochloride

(1R)-1-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]pentane-1,5-diamine;dihydrochloride (PubChem CID 170355270) has the molecular formula C23H40Cl2N4O and a molecular weight of 459.51 g/mol. Its IUPAC name is (1R)-1-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]pentane-1,5-diamine;dihydrochloride.

Molecular Properties

Compound Name(1R)-1-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]pentane-1,5-diamine;dihydrochloride
PubChem CID170355270
Molecular FormulaC23H40Cl2N4O
Molecular Weight459.51 g/mol
Exact Mass458.26
IUPAC Name(1R)-1-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]pentane-1,5-diamine;dihydrochloride
SMILESCCCCCCCCCCc1ccc(-c2noc([C@H](N)CCCCN)n2)cc1.Cl.Cl
InChIInChI=1S/C23H38N4O.2ClH/c1-2-3-4-5-6-7-8-9-12-19-14-16-20(17-15-19)22-26-23(28-27-22)21(25)13-10-11-18-24;;/h14-17,21H,2-13,18,24-25H2,1H3;2*1H/t21-;;/m1../s1
InChIKeyWRNLTEMQGIUGIM-GHVWMZMZSA-N
XLogP6.39
TPSA90.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.51
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]propane-1,3-diamine;dihydrochloride
CID 170355361
N-[5-amino-1-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]pentyl]acetamide
CID 170355305
(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 93057298
(1S)-1-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 107144899
(1R)-1-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 103832498
4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 104685798
1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)butan-1-amine
CID 43630127
1-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-1-amine
CID 43630132
(1S)-1-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 107145202
1-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 115565639
(1R)-1-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 107565672
1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 81491985

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]pentane-1,5-diamine;dihydrochloride?
The IUPAC name of (1R)-1-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]pentane-1,5-diamine;dihydrochloride (CID 170355270) is (1R)-1-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]pentane-1,5-diamine;dihydrochloride.
What is the SMILES notation for (1R)-1-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]pentane-1,5-diamine;dihydrochloride?
The canonical SMILES for (1R)-1-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]pentane-1,5-diamine;dihydrochloride is CCCCCCCCCCc1ccc(-c2noc([C@H](N)CCCCN)n2)cc1.Cl.Cl.
What is the InChIKey of (1R)-1-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]pentane-1,5-diamine;dihydrochloride?
The InChIKey is WRNLTEMQGIUGIM-GHVWMZMZSA-N. The full InChI is InChI=1S/C23H38N4O.2ClH/c1-2-3-4-5-6-7-8-9-12-19-14-16-20(17-15-19)22-26-23(28-27-22)21(25)13-10-11-18-24;;/h14-17,21H,2-13,18,24-25H2,1H3;2*1H/t21-;;/m1../s1.
What are the key properties of (1R)-1-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]pentane-1,5-diamine;dihydrochloride?
(1R)-1-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]pentane-1,5-diamine;dihydrochloride has a molecular weight of 459.51 g/mol, XLogP of 6.39, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]pentane-1,5-diamine;dihydrochloride is sourced from PubChem (CID 170355270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).