(3R)-3-[3-[4-[(Z)-C-methyl-N-pentoxycarbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide

C20H28N6O2 — CID 155012808

IUPAC(3R)-3-[3-[4-[(Z)-C-methyl-N-pentoxycarbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CC[C@@H](c2nc(-c3ccc(/C(C)=N\OCCCCC)cc3)no2)C1
InChIInChI=1S/C20H28N6O2/c1-3-4-5-12-27-24-14(2)15-6-8-16(9-7-15)18-23-19(28-25-18)17-10-11-26(13-17)20(21)22/h6-9,17H,3-5,10-13H2,1-2H3,(H3,21,22)/b24-14-/t17-/m1/s1
InChIKeyVHMFOJKRWWVUQI-SNNLMFDCSA-N
MW384.48 g/mol
LogP3.35
Rot. Bonds8

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

(3R)-3-[3-[4-[(Z)-C-methyl-N-pentoxycarbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide (PubChem CID 155012808) has the molecular formula C20H28N6O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is (3R)-3-[3-[4-[(Z)-C-methyl-N-pentoxycarbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name(3R)-3-[3-[4-[(Z)-C-methyl-N-pentoxycarbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
PubChem CID155012808
Molecular FormulaC20H28N6O2
Molecular Weight384.48 g/mol
Exact Mass384.23
IUPAC Name(3R)-3-[3-[4-[(Z)-C-methyl-N-pentoxycarbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CC[C@@H](c2nc(-c3ccc(/C(C)=N\OCCCCC)cc3)no2)C1
InChIInChI=1S/C20H28N6O2/c1-3-4-5-12-27-24-14(2)15-6-8-16(9-7-15)18-23-19(28-25-18)17-10-11-26(13-17)20(21)22/h6-9,17H,3-5,10-13H2,1-2H3,(H3,21,22)/b24-14-/t17-/m1/s1
InChIKeyVHMFOJKRWWVUQI-SNNLMFDCSA-N
XLogP3.35
TPSA113.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.35
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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Related Compounds

3-[3-[4-[C-methyl-N-(4-phenylbutoxy)carbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 155012866
3-[3-[4-(C-methyl-N-phenylmethoxycarbonimidoyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 155012856
(3R)-3-[3-[4-[(Z)-C-methyl-N-[(4-phenylphenyl)methoxy]carbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 155013166
(3R)-3-[3-[4-[(E)-N-[(4-tert-butylphenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 155013026
3-[3-[4-[N-[(4-tert-butylphenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
CID 155013027
(3R)-3-[3-[4-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 154661030
(3R)-3-[3-[4-[(E)-5-methoxypent-2-en-2-yl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 154660997
(3R)-3-[3-[4-[(E)-C-methyl-N-(4-phenylbutoxy)carbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid
CID 155012974
3-[3-[6-(octylamino)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
CID 155012797
3-[3-[4-[(E)-but-2-en-2-yl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;1-(methoxymethyl)-4-(trifluoromethyl)benzene
CID 154660923
2-[3-(6-pentoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 131981370
(E)-N-(4-phenylbutoxy)-1-[4-[5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethanimine
CID 154660733

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-[4-[(Z)-C-methyl-N-pentoxycarbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide?
The IUPAC name of (3R)-3-[3-[4-[(Z)-C-methyl-N-pentoxycarbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide (CID 155012808) is (3R)-3-[3-[4-[(Z)-C-methyl-N-pentoxycarbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for (3R)-3-[3-[4-[(Z)-C-methyl-N-pentoxycarbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide?
The canonical SMILES for (3R)-3-[3-[4-[(Z)-C-methyl-N-pentoxycarbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide is [H]/N=C(\N)N1CC[C@@H](c2nc(-c3ccc(/C(C)=N\OCCCCC)cc3)no2)C1.
What is the InChIKey of (3R)-3-[3-[4-[(Z)-C-methyl-N-pentoxycarbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide?
The InChIKey is VHMFOJKRWWVUQI-SNNLMFDCSA-N. The full InChI is InChI=1S/C20H28N6O2/c1-3-4-5-12-27-24-14(2)15-6-8-16(9-7-15)18-23-19(28-25-18)17-10-11-26(13-17)20(21)22/h6-9,17H,3-5,10-13H2,1-2H3,(H3,21,22)/b24-14-/t17-/m1/s1.
What are the key properties of (3R)-3-[3-[4-[(Z)-C-methyl-N-pentoxycarbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide?
(3R)-3-[3-[4-[(Z)-C-methyl-N-pentoxycarbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide has a molecular weight of 384.48 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-[4-[(Z)-C-methyl-N-pentoxycarbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 155012808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).