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

C21H36Cl2N4O — CID 170355361

IUPAC(1S)-1-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]propane-1,3-diamine;dihydrochloride
SMILESCCCCCCCCCCc1ccc(-c2noc([C@@H](N)CCN)n2)cc1.Cl.Cl
InChIInChI=1S/C21H34N4O.2ClH/c1-2-3-4-5-6-7-8-9-10-17-11-13-18(14-12-17)20-24-21(26-25-20)19(23)15-16-22;;/h11-14,19H,2-10,15-16,22-23H2,1H3;2*1H/t19-;;/m0../s1
InChIKeyXYUOWNPBCZZCSQ-TXEPZDRESA-N
MW431.45 g/mol
LogP5.61
Rot. Bonds13

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

(1S)-1-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]propane-1,3-diamine;dihydrochloride (PubChem CID 170355361) has the molecular formula C21H36Cl2N4O and a molecular weight of 431.45 g/mol. Its IUPAC name is (1S)-1-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]propane-1,3-diamine;dihydrochloride.

Molecular Properties

Compound Name(1S)-1-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]propane-1,3-diamine;dihydrochloride
PubChem CID170355361
Molecular FormulaC21H36Cl2N4O
Molecular Weight431.45 g/mol
Exact Mass430.23
IUPAC Name(1S)-1-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]propane-1,3-diamine;dihydrochloride
SMILESCCCCCCCCCCc1ccc(-c2noc([C@@H](N)CCN)n2)cc1.Cl.Cl
InChIInChI=1S/C21H34N4O.2ClH/c1-2-3-4-5-6-7-8-9-10-17-11-13-18(14-12-17)20-24-21(26-25-20)19(23)15-16-22;;/h11-14,19H,2-10,15-16,22-23H2,1H3;2*1H/t19-;;/m0../s1
InChIKeyXYUOWNPBCZZCSQ-TXEPZDRESA-N
XLogP5.61
TPSA90.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.45
LogP ≤ 55.61
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

(1R)-1-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]pentane-1,5-diamine;dihydrochloride
CID 170355270
(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 93057298
N-[5-amino-1-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]pentyl]acetamide
CID 170355305
(1S)-1-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 107144899
1-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-1-amine
CID 43630132
1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)butan-1-amine
CID 43630127
(1R)-1-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 107565672
3-(4-bromophenyl)-5-(4-pentylphenyl)-1,2,4-oxadiazole
CID 2056306
(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
(1R)-1-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 107565674
(2S)-2-amino-N-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide;hydrochloride
CID 170355390

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]propane-1,3-diamine;dihydrochloride?
The IUPAC name of (1S)-1-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]propane-1,3-diamine;dihydrochloride (CID 170355361) is (1S)-1-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]propane-1,3-diamine;dihydrochloride.
What is the SMILES notation for (1S)-1-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]propane-1,3-diamine;dihydrochloride?
The canonical SMILES for (1S)-1-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]propane-1,3-diamine;dihydrochloride is CCCCCCCCCCc1ccc(-c2noc([C@@H](N)CCN)n2)cc1.Cl.Cl.
What is the InChIKey of (1S)-1-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]propane-1,3-diamine;dihydrochloride?
The InChIKey is XYUOWNPBCZZCSQ-TXEPZDRESA-N. The full InChI is InChI=1S/C21H34N4O.2ClH/c1-2-3-4-5-6-7-8-9-10-17-11-13-18(14-12-17)20-24-21(26-25-20)19(23)15-16-22;;/h11-14,19H,2-10,15-16,22-23H2,1H3;2*1H/t19-;;/m0../s1.
What are the key properties of (1S)-1-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]propane-1,3-diamine;dihydrochloride?
(1S)-1-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]propane-1,3-diamine;dihydrochloride has a molecular weight of 431.45 g/mol, XLogP of 5.61, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]propane-1,3-diamine;dihydrochloride is sourced from PubChem (CID 170355361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).