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

C24H36N4O2 — CID 118264628

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

1-[3-[4-(hydroxymethyl)-3-undecylphenyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboximidamide (PubChem CID 118264628) has the molecular formula C24H36N4O2 and a molecular weight of 412.58 g/mol. Its IUPAC name is 1-[3-[4-(hydroxymethyl)-3-undecylphenyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboximidamide.

Molecular Properties

• Compound Name: 1-[3-[4-(hydroxymethyl)-3-undecylphenyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboximidamide
• PubChem CID: 118264628
• Molecular Formula: C24H36N4O2
• Molecular Weight: 412.58 g/mol
• Exact Mass: 412.28
• IUPAC Name: 1-[3-[4-(hydroxymethyl)-3-undecylphenyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboximidamide
• SMILES: [H]/N=C(\N)C1(c2nc(-c3ccc(CO)c(CCCCCCCCCCC)c3)no2)CC1
• InChI: InChI=1S/C24H36N4O2/c1-2-3-4-5-6-7-8-9-10-11-18-16-19(12-13-20(18)17-29)21-27-23(30-28-21)24(14-15-24)22(25)26/h12-13,16,29H,2-11,14-15,17H2,1H3,(H3,25,26)
• InChIKey: FRBNGXGBXSGOMM-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 109.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.58
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(hydroxymethyl)-3-undecylphenyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboximidamide?

The IUPAC name of 1-[3-[4-(hydroxymethyl)-3-undecylphenyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboximidamide (CID 118264628) is 1-[3-[4-(hydroxymethyl)-3-undecylphenyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboximidamide.

What is the SMILES notation for 1-[3-[4-(hydroxymethyl)-3-undecylphenyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboximidamide?

The canonical SMILES for 1-[3-[4-(hydroxymethyl)-3-undecylphenyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboximidamide is [H]/N=C(\N)C1(c2nc(-c3ccc(CO)c(CCCCCCCCCCC)c3)no2)CC1.

What is the InChIKey of 1-[3-[4-(hydroxymethyl)-3-undecylphenyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboximidamide?

The InChIKey is FRBNGXGBXSGOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O2/c1-2-3-4-5-6-7-8-9-10-11-18-16-19(12-13-20(18)17-29)21-27-23(30-28-21)24(14-15-24)22(25)26/h12-13,16,29H,2-11,14-15,17H2,1H3,(H3,25,26).

What are the key properties of 1-[3-[4-(hydroxymethyl)-3-undecylphenyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboximidamide?

1-[3-[4-(hydroxymethyl)-3-undecylphenyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboximidamide has a molecular weight of 412.58 g/mol, XLogP of 5.27, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-(hydroxymethyl)-3-undecylphenyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboximidamide is sourced from PubChem (CID 118264628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).