(3R)-3-[3-[4-[(E)-N-[(4-tert-butylphenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide

C26H32N6O2 — CID 155013026

IUPAC(3R)-3-[3-[4-[(E)-N-[(4-tert-butylphenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CC[C@@H](c2nc(-c3ccc(/C(C)=N/OCc4ccc(C(C)(C)C)cc4)cc3)no2)C1
InChIInChI=1S/C26H32N6O2/c1-17(30-33-16-18-5-11-22(12-6-18)26(2,3)4)19-7-9-20(10-8-19)23-29-24(34-31-23)21-13-14-32(15-21)25(27)28/h5-12,21H,13-16H2,1-4H3,(H3,27,28)/b30-17+/t21-/m1/s1
InChIKeyYNFQHJZZNWSXOW-BKXZIFFXSA-N
MW460.58 g/mol
LogP4.66
Rot. Bonds6

About (3R)-3-[3-[4-[(E)-N-[(4-tert-butylphenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide

(3R)-3-[3-[4-[(E)-N-[(4-tert-butylphenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide (PubChem CID 155013026) has the molecular formula C26H32N6O2 and a molecular weight of 460.58 g/mol. Its IUPAC name is (3R)-3-[3-[4-[(E)-N-[(4-tert-butylphenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name(3R)-3-[3-[4-[(E)-N-[(4-tert-butylphenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
PubChem CID155013026
Molecular FormulaC26H32N6O2
Molecular Weight460.58 g/mol
Exact Mass460.26
IUPAC Name(3R)-3-[3-[4-[(E)-N-[(4-tert-butylphenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CC[C@@H](c2nc(-c3ccc(/C(C)=N/OCc4ccc(C(C)(C)C)cc4)cc3)no2)C1
InChIInChI=1S/C26H32N6O2/c1-17(30-33-16-18-5-11-22(12-6-18)26(2,3)4)19-7-9-20(10-8-19)23-29-24(34-31-23)21-13-14-32(15-21)25(27)28/h5-12,21H,13-16H2,1-4H3,(H3,27,28)/b30-17+/t21-/m1/s1
InChIKeyYNFQHJZZNWSXOW-BKXZIFFXSA-N
XLogP4.66
TPSA113.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 (3R)-3-[3-[4-[(E)-N-[(4-tert-butylphenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide?
The IUPAC name of (3R)-3-[3-[4-[(E)-N-[(4-tert-butylphenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide (CID 155013026) is (3R)-3-[3-[4-[(E)-N-[(4-tert-butylphenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for (3R)-3-[3-[4-[(E)-N-[(4-tert-butylphenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide?
The canonical SMILES for (3R)-3-[3-[4-[(E)-N-[(4-tert-butylphenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide is [H]/N=C(\N)N1CC[C@@H](c2nc(-c3ccc(/C(C)=N/OCc4ccc(C(C)(C)C)cc4)cc3)no2)C1.
What is the InChIKey of (3R)-3-[3-[4-[(E)-N-[(4-tert-butylphenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide?
The InChIKey is YNFQHJZZNWSXOW-BKXZIFFXSA-N. The full InChI is InChI=1S/C26H32N6O2/c1-17(30-33-16-18-5-11-22(12-6-18)26(2,3)4)19-7-9-20(10-8-19)23-29-24(34-31-23)21-13-14-32(15-21)25(27)28/h5-12,21H,13-16H2,1-4H3,(H3,27,28)/b30-17+/t21-/m1/s1.
What are the key properties of (3R)-3-[3-[4-[(E)-N-[(4-tert-butylphenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide?
(3R)-3-[3-[4-[(E)-N-[(4-tert-butylphenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide has a molecular weight of 460.58 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-[4-[(E)-N-[(4-tert-butylphenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 155013026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).