3-benzyl-N-ethyl-N'-(2-methyl-3-pyrazol-1-ylpropyl)pyrrolidine-1-carboximidamide

C21H31N5 — CID 111725655

IUPAC3-benzyl-N-ethyl-N'-(2-methyl-3-pyrazol-1-ylpropyl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CC(C)Cn1cccn1)N1CCC(Cc2ccccc2)C1
InChIInChI=1S/C21H31N5/c1-3-22-21(23-15-18(2)16-26-12-7-11-24-26)25-13-10-20(17-25)14-19-8-5-4-6-9-19/h4-9,11-12,18,20H,3,10,13-17H2,1-2H3,(H,22,23)
InChIKeyXBZUJJQUDXGCIV-UHFFFAOYSA-N
MW353.51 g/mol
LogP3.05
Rot. Bonds7

About 3-benzyl-N-ethyl-N'-(2-methyl-3-pyrazol-1-ylpropyl)pyrrolidine-1-carboximidamide

3-benzyl-N-ethyl-N'-(2-methyl-3-pyrazol-1-ylpropyl)pyrrolidine-1-carboximidamide (PubChem CID 111725655) has the molecular formula C21H31N5 and a molecular weight of 353.51 g/mol. Its IUPAC name is 3-benzyl-N-ethyl-N'-(2-methyl-3-pyrazol-1-ylpropyl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name3-benzyl-N-ethyl-N'-(2-methyl-3-pyrazol-1-ylpropyl)pyrrolidine-1-carboximidamide
PubChem CID111725655
Molecular FormulaC21H31N5
Molecular Weight353.51 g/mol
Exact Mass353.26
IUPAC Name3-benzyl-N-ethyl-N'-(2-methyl-3-pyrazol-1-ylpropyl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CC(C)Cn1cccn1)N1CCC(Cc2ccccc2)C1
InChIInChI=1S/C21H31N5/c1-3-22-21(23-15-18(2)16-26-12-7-11-24-26)25-13-10-20(17-25)14-19-8-5-4-6-9-19/h4-9,11-12,18,20H,3,10,13-17H2,1-2H3,(H,22,23)
InChIKeyXBZUJJQUDXGCIV-UHFFFAOYSA-N
XLogP3.05
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-benzyl-N-ethyl-N'-(2-hydroxyethyl)pyrrolidine-1-carboximidamide
CID 111991001
4-benzyl-N-ethyl-N'-(3-hydroxy-2-methylpropyl)piperidine-1-carboximidamide;hydroiodide
CID 111152689
4-benzyl-N-ethyl-N'-(2-pyrazol-1-ylethyl)piperidine-1-carboximidamide;hydroiodide
CID 111152653
N-ethyl-N'-(2-methyl-3-pyrazol-1-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110947538
N-ethyl-N'-(2-hydroxy-3-phenylpropyl)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboximidamide
CID 111998841
3-benzyl-N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethylpyrrolidine-1-carboximidamide
CID 111724573
3-benzyl-N'-[3-(dimethylamino)propyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111725232
N-[2-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide
CID 111724549
3-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]-N-butan-2-ylpropanamide
CID 111725515
3-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]-N-butan-2-ylpropanamide;hydroiodide
CID 111725514
3-benzyl-N-ethyl-N'-[(1-propylpyrrolidin-3-yl)methyl]pyrrolidine-1-carboximidamide
CID 111725115
3-benzyl-N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111991240

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-ethyl-N'-(2-methyl-3-pyrazol-1-ylpropyl)pyrrolidine-1-carboximidamide?
The IUPAC name of 3-benzyl-N-ethyl-N'-(2-methyl-3-pyrazol-1-ylpropyl)pyrrolidine-1-carboximidamide (CID 111725655) is 3-benzyl-N-ethyl-N'-(2-methyl-3-pyrazol-1-ylpropyl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for 3-benzyl-N-ethyl-N'-(2-methyl-3-pyrazol-1-ylpropyl)pyrrolidine-1-carboximidamide?
The canonical SMILES for 3-benzyl-N-ethyl-N'-(2-methyl-3-pyrazol-1-ylpropyl)pyrrolidine-1-carboximidamide is CCN/C(=N\CC(C)Cn1cccn1)N1CCC(Cc2ccccc2)C1.
What is the InChIKey of 3-benzyl-N-ethyl-N'-(2-methyl-3-pyrazol-1-ylpropyl)pyrrolidine-1-carboximidamide?
The InChIKey is XBZUJJQUDXGCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5/c1-3-22-21(23-15-18(2)16-26-12-7-11-24-26)25-13-10-20(17-25)14-19-8-5-4-6-9-19/h4-9,11-12,18,20H,3,10,13-17H2,1-2H3,(H,22,23).
What are the key properties of 3-benzyl-N-ethyl-N'-(2-methyl-3-pyrazol-1-ylpropyl)pyrrolidine-1-carboximidamide?
3-benzyl-N-ethyl-N'-(2-methyl-3-pyrazol-1-ylpropyl)pyrrolidine-1-carboximidamide has a molecular weight of 353.51 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-ethyl-N'-(2-methyl-3-pyrazol-1-ylpropyl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111725655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).