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

C25H39ClN4O — CID 127045539

IUPAC1-[3-(4-tridecylphenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)C1(c2nc(-c3ccc(CCCCCCCCCCCCC)cc3)no2)CC1
InChIInChI=1S/C25H38N4O.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-14-16-21(17-15-20)22-28-24(30-29-22)25(18-19-25)23(26)27;/h14-17H,2-13,18-19H2,1H3,(H3,26,27);1H
InChIKeyVZYAKRIXVNKANK-UHFFFAOYSA-N
MW447.07 g/mol
LogP6.98
Rot. Bonds15

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

1-[3-(4-tridecylphenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboximidamide;hydrochloride (PubChem CID 127045539) has the molecular formula C25H39ClN4O and a molecular weight of 447.07 g/mol. Its IUPAC name is 1-[3-(4-tridecylphenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboximidamide;hydrochloride.

Molecular Properties

Compound Name1-[3-(4-tridecylphenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboximidamide;hydrochloride
PubChem CID127045539
Molecular FormulaC25H39ClN4O
Molecular Weight447.07 g/mol
Exact Mass446.28
IUPAC Name1-[3-(4-tridecylphenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)C1(c2nc(-c3ccc(CCCCCCCCCCCCC)cc3)no2)CC1
InChIInChI=1S/C25H38N4O.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-14-16-21(17-15-20)22-28-24(30-29-22)25(18-19-25)23(26)27;/h14-17H,2-13,18-19H2,1H3,(H3,26,27);1H
InChIKeyVZYAKRIXVNKANK-UHFFFAOYSA-N
XLogP6.98
TPSA88.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.07
LogP ≤ 56.98
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-tridecylphenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboximidamide;hydrochloride?
The IUPAC name of 1-[3-(4-tridecylphenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboximidamide;hydrochloride (CID 127045539) is 1-[3-(4-tridecylphenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboximidamide;hydrochloride.
What is the SMILES notation for 1-[3-(4-tridecylphenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboximidamide;hydrochloride?
The canonical SMILES for 1-[3-(4-tridecylphenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboximidamide;hydrochloride is Cl.[H]/N=C(\N)C1(c2nc(-c3ccc(CCCCCCCCCCCCC)cc3)no2)CC1.
What is the InChIKey of 1-[3-(4-tridecylphenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboximidamide;hydrochloride?
The InChIKey is VZYAKRIXVNKANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-14-16-21(17-15-20)22-28-24(30-29-22)25(18-19-25)23(26)27;/h14-17H,2-13,18-19H2,1H3,(H3,26,27);1H.
What are the key properties of 1-[3-(4-tridecylphenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboximidamide;hydrochloride?
1-[3-(4-tridecylphenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboximidamide;hydrochloride has a molecular weight of 447.07 g/mol, XLogP of 6.98, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-tridecylphenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboximidamide;hydrochloride is sourced from PubChem (CID 127045539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).