1-[5-(4-methyl-3-undecylphenyl)-1,3,4-oxadiazol-2-yl]cyclopropane-1-carboximidamide

C24H36N4O — CID 71727242

IUPAC1-[5-(4-methyl-3-undecylphenyl)-1,3,4-oxadiazol-2-yl]cyclopropane-1-carboximidamide
SMILES[H]/N=C(\N)C1(c2nnc(-c3ccc(C)c(CCCCCCCCCCC)c3)o2)CC1
InChIInChI=1S/C24H36N4O/c1-3-4-5-6-7-8-9-10-11-12-19-17-20(14-13-18(19)2)21-27-28-23(29-21)24(15-16-24)22(25)26/h13-14,17H,3-12,15-16H2,1-2H3,(H3,25,26)
InChIKeyZYNRNLSGHJRGNP-UHFFFAOYSA-N
MW396.58 g/mol
LogP6.09
Rot. Bonds13

About 1-[5-(4-methyl-3-undecylphenyl)-1,3,4-oxadiazol-2-yl]cyclopropane-1-carboximidamide

1-[5-(4-methyl-3-undecylphenyl)-1,3,4-oxadiazol-2-yl]cyclopropane-1-carboximidamide (PubChem CID 71727242) has the molecular formula C24H36N4O and a molecular weight of 396.58 g/mol. Its IUPAC name is 1-[5-(4-methyl-3-undecylphenyl)-1,3,4-oxadiazol-2-yl]cyclopropane-1-carboximidamide.

Molecular Properties

Compound Name1-[5-(4-methyl-3-undecylphenyl)-1,3,4-oxadiazol-2-yl]cyclopropane-1-carboximidamide
PubChem CID71727242
Molecular FormulaC24H36N4O
Molecular Weight396.58 g/mol
Exact Mass396.29
IUPAC Name1-[5-(4-methyl-3-undecylphenyl)-1,3,4-oxadiazol-2-yl]cyclopropane-1-carboximidamide
SMILES[H]/N=C(\N)C1(c2nnc(-c3ccc(C)c(CCCCCCCCCCC)c3)o2)CC1
InChIInChI=1S/C24H36N4O/c1-3-4-5-6-7-8-9-10-11-12-19-17-20(14-13-18(19)2)21-27-28-23(29-21)24(15-16-24)22(25)26/h13-14,17H,3-12,15-16H2,1-2H3,(H3,25,26)
InChIKeyZYNRNLSGHJRGNP-UHFFFAOYSA-N
XLogP6.09
TPSA88.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.58
LogP ≤ 56.09
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-[5-(4-methyl-3-undecylphenyl)-1,3,4-oxadiazol-2-yl]cyclopropane-1-carboximidamide?
The IUPAC name of 1-[5-(4-methyl-3-undecylphenyl)-1,3,4-oxadiazol-2-yl]cyclopropane-1-carboximidamide (CID 71727242) is 1-[5-(4-methyl-3-undecylphenyl)-1,3,4-oxadiazol-2-yl]cyclopropane-1-carboximidamide.
What is the SMILES notation for 1-[5-(4-methyl-3-undecylphenyl)-1,3,4-oxadiazol-2-yl]cyclopropane-1-carboximidamide?
The canonical SMILES for 1-[5-(4-methyl-3-undecylphenyl)-1,3,4-oxadiazol-2-yl]cyclopropane-1-carboximidamide is [H]/N=C(\N)C1(c2nnc(-c3ccc(C)c(CCCCCCCCCCC)c3)o2)CC1.
What is the InChIKey of 1-[5-(4-methyl-3-undecylphenyl)-1,3,4-oxadiazol-2-yl]cyclopropane-1-carboximidamide?
The InChIKey is ZYNRNLSGHJRGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O/c1-3-4-5-6-7-8-9-10-11-12-19-17-20(14-13-18(19)2)21-27-28-23(29-21)24(15-16-24)22(25)26/h13-14,17H,3-12,15-16H2,1-2H3,(H3,25,26).
What are the key properties of 1-[5-(4-methyl-3-undecylphenyl)-1,3,4-oxadiazol-2-yl]cyclopropane-1-carboximidamide?
1-[5-(4-methyl-3-undecylphenyl)-1,3,4-oxadiazol-2-yl]cyclopropane-1-carboximidamide has a molecular weight of 396.58 g/mol, XLogP of 6.09, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-methyl-3-undecylphenyl)-1,3,4-oxadiazol-2-yl]cyclopropane-1-carboximidamide is sourced from PubChem (CID 71727242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).