N'-(1-benzofuran-2-ylmethyl)-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide

C20H25N5O — CID 111742391

IUPACN'-(1-benzofuran-2-ylmethyl)-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1cc2ccccc2o1)N1CCC(c2cnn(C)c2)C1
InChIInChI=1S/C20H25N5O/c1-3-21-20(22-12-18-10-15-6-4-5-7-19(15)26-18)25-9-8-16(14-25)17-11-23-24(2)13-17/h4-7,10-11,13,16H,3,8-9,12,14H2,1-2H3,(H,21,22)
InChIKeyVMPKVZBGEILISF-UHFFFAOYSA-N
MW351.45 g/mol
LogP3.12
Rot. Bonds4

About N'-(1-benzofuran-2-ylmethyl)-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide

N'-(1-benzofuran-2-ylmethyl)-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide (PubChem CID 111742391) has the molecular formula C20H25N5O and a molecular weight of 351.45 g/mol. Its IUPAC name is N'-(1-benzofuran-2-ylmethyl)-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-(1-benzofuran-2-ylmethyl)-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
PubChem CID111742391
Molecular FormulaC20H25N5O
Molecular Weight351.45 g/mol
Exact Mass351.21
IUPAC NameN'-(1-benzofuran-2-ylmethyl)-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1cc2ccccc2o1)N1CCC(c2cnn(C)c2)C1
InChIInChI=1S/C20H25N5O/c1-3-21-20(22-12-18-10-15-6-4-5-7-19(15)26-18)25-9-8-16(14-25)17-11-23-24(2)13-17/h4-7,10-11,13,16H,3,8-9,12,14H2,1-2H3,(H,21,22)
InChIKeyVMPKVZBGEILISF-UHFFFAOYSA-N
XLogP3.12
TPSA58.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N'-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111995992
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111740757
N'-[[6-(dimethylamino)-2-pyridinyl]methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 109406118
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111742809
N'-[(1-benzylpyrazol-4-yl)methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743500
N-ethyl-N'-[(6-methoxy-2-pyridinyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111743243
N-ethyl-N'-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111740812
N'-[(2,4-dimethylphenyl)methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111742518
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743184
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111742482
N'-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111742806
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-prop-2-enylpyrrolidine-1-carboximidamide
CID 111740902

Frequently Asked Questions

What is the IUPAC name of N'-(1-benzofuran-2-ylmethyl)-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
The IUPAC name of N'-(1-benzofuran-2-ylmethyl)-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide (CID 111742391) is N'-(1-benzofuran-2-ylmethyl)-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-(1-benzofuran-2-ylmethyl)-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N'-(1-benzofuran-2-ylmethyl)-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide is CCN/C(=N\Cc1cc2ccccc2o1)N1CCC(c2cnn(C)c2)C1.
What is the InChIKey of N'-(1-benzofuran-2-ylmethyl)-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
The InChIKey is VMPKVZBGEILISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O/c1-3-21-20(22-12-18-10-15-6-4-5-7-19(15)26-18)25-9-8-16(14-25)17-11-23-24(2)13-17/h4-7,10-11,13,16H,3,8-9,12,14H2,1-2H3,(H,21,22).
What are the key properties of N'-(1-benzofuran-2-ylmethyl)-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
N'-(1-benzofuran-2-ylmethyl)-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide has a molecular weight of 351.45 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1-benzofuran-2-ylmethyl)-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111742391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).