1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine

C22H34N6O — CID 111923567

IUPAC1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
SMILESCCN/C(=N\CCCc1nc(C(C)C)no1)NC1CCN(c2ccc(C)cc2)C1
InChIInChI=1S/C22H34N6O/c1-5-23-22(24-13-6-7-20-26-21(16(2)3)27-29-20)25-18-12-14-28(15-18)19-10-8-17(4)9-11-19/h8-11,16,18H,5-7,12-15H2,1-4H3,(H2,23,24,25)
InChIKeyIXXHGZCGFOADED-UHFFFAOYSA-N
MW398.56 g/mol
LogP3.27
Rot. Bonds8

About 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine

1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine (PubChem CID 111923567) has the molecular formula C22H34N6O and a molecular weight of 398.56 g/mol. Its IUPAC name is 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
PubChem CID111923567
Molecular FormulaC22H34N6O
Molecular Weight398.56 g/mol
Exact Mass398.28
IUPAC Name1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
SMILESCCN/C(=N\CCCc1nc(C(C)C)no1)NC1CCN(c2ccc(C)cc2)C1
InChIInChI=1S/C22H34N6O/c1-5-23-22(24-13-6-7-20-26-21(16(2)3)27-29-20)25-18-12-14-28(15-18)19-10-8-17(4)9-11-19/h8-11,16,18H,5-7,12-15H2,1-4H3,(H2,23,24,25)
InChIKeyIXXHGZCGFOADED-UHFFFAOYSA-N
XLogP3.27
TPSA78.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.56
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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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Related Compounds

1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 111924204
2-(cyclopropylmethyl)-1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine
CID 111923625
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-(2-methylsulfonylethyl)guanidine
CID 111923909
1-ethyl-2-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111780278
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111924188
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 109387894
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 111924051
2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine
CID 109395475
N-[2-[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]cyclopropanecarboxamide
CID 111924177
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111649050
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111924048
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
CID 111924063

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine?
The IUPAC name of 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine (CID 111923567) is 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine?
The canonical SMILES for 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine is CCN/C(=N\CCCc1nc(C(C)C)no1)NC1CCN(c2ccc(C)cc2)C1.
What is the InChIKey of 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine?
The InChIKey is IXXHGZCGFOADED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6O/c1-5-23-22(24-13-6-7-20-26-21(16(2)3)27-29-20)25-18-12-14-28(15-18)19-10-8-17(4)9-11-19/h8-11,16,18H,5-7,12-15H2,1-4H3,(H2,23,24,25).
What are the key properties of 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine?
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine has a molecular weight of 398.56 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine is sourced from PubChem (CID 111923567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).