1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine

C21H30N6O — CID 111147741

IUPAC1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine
SMILESCCN/C(=N\CCCN1CCCC1=O)NCCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C21H30N6O/c1-2-22-21(23-12-7-15-26-14-6-10-20(26)28)24-13-11-18-16-25-27(17-18)19-8-4-3-5-9-19/h3-5,8-9,16-17H,2,6-7,10-15H2,1H3,(H2,22,23,24)
InChIKeyPPUWIOVVKOTIRB-UHFFFAOYSA-N
MW382.51 g/mol
LogP1.98
Rot. Bonds9

About 1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine

1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine (PubChem CID 111147741) has the molecular formula C21H30N6O and a molecular weight of 382.51 g/mol. Its IUPAC name is 1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine
PubChem CID111147741
Molecular FormulaC21H30N6O
Molecular Weight382.51 g/mol
Exact Mass382.25
IUPAC Name1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine
SMILESCCN/C(=N\CCCN1CCCC1=O)NCCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C21H30N6O/c1-2-22-21(23-12-7-15-26-14-6-10-20(26)28)24-13-11-18-16-25-27(17-18)19-8-4-3-5-9-19/h3-5,8-9,16-17H,2,6-7,10-15H2,1H3,(H2,22,23,24)
InChIKeyPPUWIOVVKOTIRB-UHFFFAOYSA-N
XLogP1.98
TPSA74.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 51.98
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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Related Compounds

1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(3-phenylpropyl)guanidine
CID 111146773
1-ethyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]-2-propylguanidine
CID 111225629
1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111348658
1-[2-(3,5-dichlorophenyl)ethyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111148042
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111147042
2-(2-ethoxyethyl)-1-ethyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111894812
1-ethyl-3-[2-(4-methylphenyl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111601749
N-[2-[[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111146631
1-ethyl-3-(2-phenylethyl)-2-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111134041
1-ethyl-3-[3-(N-methylanilino)propyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147486
1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(3-phenylbutyl)guanidine;hydroiodide
CID 111146700
1-ethyl-3-[2-(N-methylanilino)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111147742

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine (CID 111147741) is 1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine is CCN/C(=N\CCCN1CCCC1=O)NCCc1cnn(-c2ccccc2)c1.
What is the InChIKey of 1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine?
The InChIKey is PPUWIOVVKOTIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O/c1-2-22-21(23-12-7-15-26-14-6-10-20(26)28)24-13-11-18-16-25-27(17-18)19-8-4-3-5-9-19/h3-5,8-9,16-17H,2,6-7,10-15H2,1H3,(H2,22,23,24).
What are the key properties of 1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine?
1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine has a molecular weight of 382.51 g/mol, XLogP of 1.98, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine is sourced from PubChem (CID 111147741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).