3-[3-[4-[C-methyl-N-(4-phenylbutoxy)carbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide

C25H30N6O2 — CID 155012866

IUPAC3-[3-[4-[C-methyl-N-(4-phenylbutoxy)carbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCC(c2nc(-c3ccc(C(C)=NOCCCCc4ccccc4)cc3)no2)C1
InChIInChI=1S/C25H30N6O2/c1-18(29-32-16-6-5-9-19-7-3-2-4-8-19)20-10-12-21(13-11-20)23-28-24(33-30-23)22-14-15-31(17-22)25(26)27/h2-4,7-8,10-13,22H,5-6,9,14-17H2,1H3,(H3,26,27)
InChIKeyJENOELGYQGJTJX-UHFFFAOYSA-N
MW446.56 g/mol
LogP4.18
Rot. Bonds9

About 3-[3-[4-[C-methyl-N-(4-phenylbutoxy)carbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide

3-[3-[4-[C-methyl-N-(4-phenylbutoxy)carbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide (PubChem CID 155012866) has the molecular formula C25H30N6O2 and a molecular weight of 446.56 g/mol. Its IUPAC name is 3-[3-[4-[C-methyl-N-(4-phenylbutoxy)carbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name3-[3-[4-[C-methyl-N-(4-phenylbutoxy)carbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
PubChem CID155012866
Molecular FormulaC25H30N6O2
Molecular Weight446.56 g/mol
Exact Mass446.24
IUPAC Name3-[3-[4-[C-methyl-N-(4-phenylbutoxy)carbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCC(c2nc(-c3ccc(C(C)=NOCCCCc4ccccc4)cc3)no2)C1
InChIInChI=1S/C25H30N6O2/c1-18(29-32-16-6-5-9-19-7-3-2-4-8-19)20-10-12-21(13-11-20)23-28-24(33-30-23)22-14-15-31(17-22)25(26)27/h2-4,7-8,10-13,22H,5-6,9,14-17H2,1H3,(H3,26,27)
InChIKeyJENOELGYQGJTJX-UHFFFAOYSA-N
XLogP4.18
TPSA113.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 54.18
H-Bond Donors ≤ 52
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[C-methyl-N-(4-phenylbutoxy)carbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide?
The IUPAC name of 3-[3-[4-[C-methyl-N-(4-phenylbutoxy)carbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide (CID 155012866) is 3-[3-[4-[C-methyl-N-(4-phenylbutoxy)carbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for 3-[3-[4-[C-methyl-N-(4-phenylbutoxy)carbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide?
The canonical SMILES for 3-[3-[4-[C-methyl-N-(4-phenylbutoxy)carbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide is [H]/N=C(\N)N1CCC(c2nc(-c3ccc(C(C)=NOCCCCc4ccccc4)cc3)no2)C1.
What is the InChIKey of 3-[3-[4-[C-methyl-N-(4-phenylbutoxy)carbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide?
The InChIKey is JENOELGYQGJTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O2/c1-18(29-32-16-6-5-9-19-7-3-2-4-8-19)20-10-12-21(13-11-20)23-28-24(33-30-23)22-14-15-31(17-22)25(26)27/h2-4,7-8,10-13,22H,5-6,9,14-17H2,1H3,(H3,26,27).
What are the key properties of 3-[3-[4-[C-methyl-N-(4-phenylbutoxy)carbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide?
3-[3-[4-[C-methyl-N-(4-phenylbutoxy)carbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide has a molecular weight of 446.56 g/mol, XLogP of 4.18, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[C-methyl-N-(4-phenylbutoxy)carbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 155012866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).