1-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboximidamide;hydrochloride

C22H33ClN4O — CID 118255060

IUPAC1-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)C1(c2nc(-c3ccc(CCCCCCCCCC)cc3)no2)CC1
InChIInChI=1S/C22H32N4O.ClH/c1-2-3-4-5-6-7-8-9-10-17-11-13-18(14-12-17)19-25-21(27-26-19)22(15-16-22)20(23)24;/h11-14H,2-10,15-16H2,1H3,(H3,23,24);1H
InChIKeyJEQBSJAQKVNQDN-UHFFFAOYSA-N
MW404.99 g/mol
LogP5.81
Rot. Bonds12

About 1-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboximidamide;hydrochloride

1-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboximidamide;hydrochloride (PubChem CID 118255060) has the molecular formula C22H33ClN4O and a molecular weight of 404.99 g/mol. Its IUPAC name is 1-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboximidamide;hydrochloride.

Molecular Properties

Compound Name1-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboximidamide;hydrochloride
PubChem CID118255060
Molecular FormulaC22H33ClN4O
Molecular Weight404.99 g/mol
Exact Mass404.23
IUPAC Name1-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)C1(c2nc(-c3ccc(CCCCCCCCCC)cc3)no2)CC1
InChIInChI=1S/C22H32N4O.ClH/c1-2-3-4-5-6-7-8-9-10-17-11-13-18(14-12-17)19-25-21(27-26-19)22(15-16-22)20(23)24;/h11-14H,2-10,15-16H2,1H3,(H3,23,24);1H
InChIKeyJEQBSJAQKVNQDN-UHFFFAOYSA-N
XLogP5.81
TPSA88.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.99
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboximidamide;hydrochloride?
The IUPAC name of 1-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboximidamide;hydrochloride (CID 118255060) is 1-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboximidamide;hydrochloride.
What is the SMILES notation for 1-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboximidamide;hydrochloride?
The canonical SMILES for 1-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboximidamide;hydrochloride is Cl.[H]/N=C(\N)C1(c2nc(-c3ccc(CCCCCCCCCC)cc3)no2)CC1.
What is the InChIKey of 1-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboximidamide;hydrochloride?
The InChIKey is JEQBSJAQKVNQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O.ClH/c1-2-3-4-5-6-7-8-9-10-17-11-13-18(14-12-17)19-25-21(27-26-19)22(15-16-22)20(23)24;/h11-14H,2-10,15-16H2,1H3,(H3,23,24);1H.
What are the key properties of 1-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboximidamide;hydrochloride?
1-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboximidamide;hydrochloride has a molecular weight of 404.99 g/mol, XLogP of 5.81, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboximidamide;hydrochloride is sourced from PubChem (CID 118255060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).