N-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide

C26H33N5O2 — CID 111526167

IUPACN-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
SMILESCCc1noc(-c2ccc(CCN/C(=N/C)N3CCC(COCc4ccccc4)C3)cc2)n1
InChIInChI=1S/C26H33N5O2/c1-3-24-29-25(33-30-24)23-11-9-20(10-12-23)13-15-28-26(27-2)31-16-14-22(17-31)19-32-18-21-7-5-4-6-8-21/h4-12,22H,3,13-19H2,1-2H3,(H,27,28)
InChIKeyGWDLYTULJHBJIW-UHFFFAOYSA-N
MW447.58 g/mol
LogP3.96
Rot. Bonds9

About N-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide

N-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide (PubChem CID 111526167) has the molecular formula C26H33N5O2 and a molecular weight of 447.58 g/mol. Its IUPAC name is N-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
PubChem CID111526167
Molecular FormulaC26H33N5O2
Molecular Weight447.58 g/mol
Exact Mass447.26
IUPAC NameN-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
SMILESCCc1noc(-c2ccc(CCN/C(=N/C)N3CCC(COCc4ccccc4)C3)cc2)n1
InChIInChI=1S/C26H33N5O2/c1-3-24-29-25(33-30-24)23-11-9-20(10-12-23)13-15-28-26(27-2)31-16-14-22(17-31)19-32-18-21-7-5-4-6-8-21/h4-12,22H,3,13-19H2,1-2H3,(H,27,28)
InChIKeyGWDLYTULJHBJIW-UHFFFAOYSA-N
XLogP3.96
TPSA75.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

trans-3-{[(1R)-1-{4-[5-(4-Isobutylphenyl)-1,2,4-oxadiazol-3-yl]Phenyl}ethyl]amino}cyclobutanecarboxylic acid
CID 42610387
2-[(2S,5R)-5-[4-[5-(4-cyclohexylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]pyrrolidin-2-yl]acetic acid
CID 44412416
4-(3-Butyl-[1,2,4]oxadiazol-5-yl)-N-(3,3-dimethyl-butyl)-benzamide
CID 9797557
N-(3,3-Dimethyl-butyl)-4-(3-phenyl-[1,2,4]oxadiazol-5-yl)-benzamide
CID 11078601
2-(trans-5-(4-(5-(4-Isobutylphenyl)-1,2,4-oxadiazol-3-yl)phenyl)pyrrolidin-3-yl)acetic acid
CID 11495139
ethyl 4-(5-{(1R)-4-cyclohexyl-1-[2-(hydroxyamino)-2-oxoethyl]butyl}-1,2,4-oxadiazol-3-yl)benzoate
CID 16748677
N-[(2,2-dimethylcyclopentyl)methyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide
CID 21361566
N-[(2,2-dimethylcyclopentyl)methyl]-4-(3-propyl-1,2,4-oxadiazol-5-yl)benzamide
CID 21361571
2-(cis-5-(4-(5-(4-Isobutylphenyl)-1,2,4-oxadiazol-3-yl)phenyl)pyrrolidin-3-yl)acetic acid
CID 44413430
5-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 150914951
3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-5-(4-methylphenyl)-1,2,4-oxadiazole
CID 151566527
3-(4-tert-butylphenyl)-5-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1,2,4-oxadiazole
CID 152688549

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide?
The IUPAC name of N-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide (CID 111526167) is N-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide is CCc1noc(-c2ccc(CCN/C(=N/C)N3CCC(COCc4ccccc4)C3)cc2)n1.
What is the InChIKey of N-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide?
The InChIKey is GWDLYTULJHBJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O2/c1-3-24-29-25(33-30-24)23-11-9-20(10-12-23)13-15-28-26(27-2)31-16-14-22(17-31)19-32-18-21-7-5-4-6-8-21/h4-12,22H,3,13-19H2,1-2H3,(H,27,28).
What are the key properties of N-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide?
N-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide has a molecular weight of 447.58 g/mol, XLogP of 3.96, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111526167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).