3-[3-[6-(octylamino)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride

C20H32ClN7O — CID 155012797

IUPAC3-[3-[6-(octylamino)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)N1CCC(c2nc(-c3ccc(NCCCCCCCC)nc3)no2)C1
InChIInChI=1S/C20H31N7O.ClH/c1-2-3-4-5-6-7-11-23-17-9-8-15(13-24-17)18-25-19(28-26-18)16-10-12-27(14-16)20(21)22;/h8-9,13,16H,2-7,10-12,14H2,1H3,(H3,21,22)(H,23,24);1H
InChIKeyQMXAHJBRNNMCEJ-UHFFFAOYSA-N
MW421.98 g/mol
LogP4.01
Rot. Bonds10

About 3-[3-[6-(octylamino)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride

3-[3-[6-(octylamino)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride (PubChem CID 155012797) has the molecular formula C20H32ClN7O and a molecular weight of 421.98 g/mol. Its IUPAC name is 3-[3-[6-(octylamino)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride.

Molecular Properties

Compound Name3-[3-[6-(octylamino)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
PubChem CID155012797
Molecular FormulaC20H32ClN7O
Molecular Weight421.98 g/mol
Exact Mass421.24
IUPAC Name3-[3-[6-(octylamino)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)N1CCC(c2nc(-c3ccc(NCCCCCCCC)nc3)no2)C1
InChIInChI=1S/C20H31N7O.ClH/c1-2-3-4-5-6-7-11-23-17-9-8-15(13-24-17)18-25-19(28-26-18)16-10-12-27(14-16)20(21)22;/h8-9,13,16H,2-7,10-12,14H2,1H3,(H3,21,22)(H,23,24);1H
InChIKeyQMXAHJBRNNMCEJ-UHFFFAOYSA-N
XLogP4.01
TPSA116.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.98
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[3-[6-(3-tert-butylanilino)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 155013108
(3R)-3-[3-[4-[(Z)-C-methyl-N-pentoxycarbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 155012808
3-[3-[4-[N-[(4-tert-butylphenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
CID 155013027
(3R)-3-[3-[6-[3-fluoro-4-(trifluoromethoxy)anilino]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboximidamide;hydrochloride
CID 155012955
(2S)-2-[3-(4-tetradecylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
CID 122192897
(3R)-3-[3-[4-[(E)-5-methoxypent-2-en-2-yl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 154660997
(3R)-3-[3-[4-[(E)-N-[(4-tert-butylphenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 155013026
(2S)-2-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboximidamide;hydrochloride
CID 118734395
3-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboximidamide;hydrochloride
CID 155012918
3-[3-[4-(C-methyl-N-phenylmethoxycarbonimidoyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 155012856
3-[3-[4-[C-methyl-N-(4-phenylbutoxy)carbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 155012866
(3R)-3-[3-[4-[(Z)-C-methyl-N-[(4-phenylphenyl)methoxy]carbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 155013166

Frequently Asked Questions

What is the IUPAC name of 3-[3-[6-(octylamino)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride?
The IUPAC name of 3-[3-[6-(octylamino)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride (CID 155012797) is 3-[3-[6-(octylamino)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride.
What is the SMILES notation for 3-[3-[6-(octylamino)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride?
The canonical SMILES for 3-[3-[6-(octylamino)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride is Cl.[H]/N=C(\N)N1CCC(c2nc(-c3ccc(NCCCCCCCC)nc3)no2)C1.
What is the InChIKey of 3-[3-[6-(octylamino)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride?
The InChIKey is QMXAHJBRNNMCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N7O.ClH/c1-2-3-4-5-6-7-11-23-17-9-8-15(13-24-17)18-25-19(28-26-18)16-10-12-27(14-16)20(21)22;/h8-9,13,16H,2-7,10-12,14H2,1H3,(H3,21,22)(H,23,24);1H.
What are the key properties of 3-[3-[6-(octylamino)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride?
3-[3-[6-(octylamino)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride has a molecular weight of 421.98 g/mol, XLogP of 4.01, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[6-(octylamino)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride is sourced from PubChem (CID 155012797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).