1-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine

C24H30N6O — CID 111909737

IUPAC1-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine
SMILESCCc1noc(-c2ccc(CCN/C(=N\C)NC3CCN(c4ccccc4)C3)cc2)n1
InChIInChI=1S/C24H30N6O/c1-3-22-28-23(31-29-22)19-11-9-18(10-12-19)13-15-26-24(25-2)27-20-14-16-30(17-20)21-7-5-4-6-8-21/h4-12,20H,3,13-17H2,1-2H3,(H2,25,26,27)
InChIKeyIAQSMXHCXVQMAR-UHFFFAOYSA-N
MW418.55 g/mol
LogP3.29
Rot. Bonds7

About 1-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine

1-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine (PubChem CID 111909737) has the molecular formula C24H30N6O and a molecular weight of 418.55 g/mol. Its IUPAC name is 1-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine.

Molecular Properties

Compound Name1-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine
PubChem CID111909737
Molecular FormulaC24H30N6O
Molecular Weight418.55 g/mol
Exact Mass418.25
IUPAC Name1-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine
SMILESCCc1noc(-c2ccc(CCN/C(=N\C)NC3CCN(c4ccccc4)C3)cc2)n1
InChIInChI=1S/C24H30N6O/c1-3-22-28-23(31-29-22)19-11-9-18(10-12-19)13-15-26-24(25-2)27-20-14-16-30(17-20)21-7-5-4-6-8-21/h4-12,20H,3,13-17H2,1-2H3,(H2,25,26,27)
InChIKeyIAQSMXHCXVQMAR-UHFFFAOYSA-N
XLogP3.29
TPSA78.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.55
LogP ≤ 53.29
H-Bond Donors ≤ 52
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

1-[2-(3,5-difluorophenyl)ethyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909979
1-(cyclopropylmethyl)-3-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-methylguanidine
CID 111868178
1-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111100354
2-methyl-1-[2-(1-phenylpyrazol-4-yl)ethyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111911067
1-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111227458
N-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-N',4-dimethylpiperidine-1-carboximidamide
CID 111211357
1-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111006273
1-butyl-3-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-methylguanidine
CID 111150132
2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111910283
2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide
CID 111910502
1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910522
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111923842

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine?
The IUPAC name of 1-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine (CID 111909737) is 1-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine.
What is the SMILES notation for 1-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine?
The canonical SMILES for 1-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine is CCc1noc(-c2ccc(CCN/C(=N\C)NC3CCN(c4ccccc4)C3)cc2)n1.
What is the InChIKey of 1-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine?
The InChIKey is IAQSMXHCXVQMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O/c1-3-22-28-23(31-29-22)19-11-9-18(10-12-19)13-15-26-24(25-2)27-20-14-16-30(17-20)21-7-5-4-6-8-21/h4-12,20H,3,13-17H2,1-2H3,(H2,25,26,27).
What are the key properties of 1-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine?
1-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine has a molecular weight of 418.55 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine is sourced from PubChem (CID 111909737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).