(2S)-2-[[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboximidamide

C22H33N5O — CID 71727800

IUPAC(2S)-2-[[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCC[C@H]1Cc1nc(-c2ccc(CCCCCCCC)cc2)no1
InChIInChI=1S/C22H33N5O/c1-2-3-4-5-6-7-9-17-11-13-18(14-12-17)21-25-20(28-26-21)16-19-10-8-15-27(19)22(23)24/h11-14,19H,2-10,15-16H2,1H3,(H3,23,24)/t19-/m0/s1
InChIKeyXYEFLMJWAKFSAI-IBGZPJMESA-N
MW383.54 g/mol
LogP4.54
Rot. Bonds10

About (2S)-2-[[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboximidamide

(2S)-2-[[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboximidamide (PubChem CID 71727800) has the molecular formula C22H33N5O and a molecular weight of 383.54 g/mol. Its IUPAC name is (2S)-2-[[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name(2S)-2-[[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboximidamide
PubChem CID71727800
Molecular FormulaC22H33N5O
Molecular Weight383.54 g/mol
Exact Mass383.27
IUPAC Name(2S)-2-[[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCC[C@H]1Cc1nc(-c2ccc(CCCCCCCC)cc2)no1
InChIInChI=1S/C22H33N5O/c1-2-3-4-5-6-7-9-17-11-13-18(14-12-17)21-25-20(28-26-21)16-19-10-8-15-27(19)22(23)24/h11-14,19H,2-10,15-16H2,1H3,(H3,23,24)/t19-/m0/s1
InChIKeyXYEFLMJWAKFSAI-IBGZPJMESA-N
XLogP4.54
TPSA92.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 54.54
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 (2S)-2-[[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboximidamide?
The IUPAC name of (2S)-2-[[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboximidamide (CID 71727800) is (2S)-2-[[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for (2S)-2-[[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for (2S)-2-[[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboximidamide is [H]/N=C(\N)N1CCC[C@H]1Cc1nc(-c2ccc(CCCCCCCC)cc2)no1.
What is the InChIKey of (2S)-2-[[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboximidamide?
The InChIKey is XYEFLMJWAKFSAI-IBGZPJMESA-N. The full InChI is InChI=1S/C22H33N5O/c1-2-3-4-5-6-7-9-17-11-13-18(14-12-17)21-25-20(28-26-21)16-19-10-8-15-27(19)22(23)24/h11-14,19H,2-10,15-16H2,1H3,(H3,23,24)/t19-/m0/s1.
What are the key properties of (2S)-2-[[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboximidamide?
(2S)-2-[[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboximidamide has a molecular weight of 383.54 g/mol, XLogP of 4.54, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 71727800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).