3-benzyl-N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethylpyrrolidine-1-carboximidamide

C19H25F2N5 — CID 111724573

IUPAC3-benzyl-N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethylpyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1nccn1C(F)F)N1CCC(Cc2ccccc2)C1
InChIInChI=1S/C19H25F2N5/c1-2-22-19(24-13-17-23-9-11-26(17)18(20)21)25-10-8-16(14-25)12-15-6-4-3-5-7-15/h3-7,9,11,16,18H,2,8,10,12-14H2,1H3,(H,22,24)
InChIKeyCEUKSUVQKCRCIP-UHFFFAOYSA-N
MW361.44 g/mol
LogP3.31
Rot. Bonds6

About 3-benzyl-N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethylpyrrolidine-1-carboximidamide

3-benzyl-N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethylpyrrolidine-1-carboximidamide (PubChem CID 111724573) has the molecular formula C19H25F2N5 and a molecular weight of 361.44 g/mol. Its IUPAC name is 3-benzyl-N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name3-benzyl-N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethylpyrrolidine-1-carboximidamide
PubChem CID111724573
Molecular FormulaC19H25F2N5
Molecular Weight361.44 g/mol
Exact Mass361.21
IUPAC Name3-benzyl-N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethylpyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1nccn1C(F)F)N1CCC(Cc2ccccc2)C1
InChIInChI=1S/C19H25F2N5/c1-2-22-19(24-13-17-23-9-11-26(17)18(20)21)25-10-8-16(14-25)12-15-6-4-3-5-7-15/h3-7,9,11,16,18H,2,8,10,12-14H2,1H3,(H,22,24)
InChIKeyCEUKSUVQKCRCIP-UHFFFAOYSA-N
XLogP3.31
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.31
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

4-benzyl-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 111153035
methyl 1-[N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111253029
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[(4-fluorophenyl)methyl]-N'-methylpyrrolidine-1-carboximidamide
CID 119143672
3-benzyl-N-ethyl-N'-[(2-methoxy-3-pyridinyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111725118
3-benzyl-N-ethyl-N'-[(2-methoxy-4-pyridinyl)methyl]pyrrolidine-1-carboximidamide
CID 111725649
3-benzyl-N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethylpyrrolidine-1-carboximidamide
CID 111725251
3-benzyl-N-ethyl-N'-(2-hydroxyethyl)pyrrolidine-1-carboximidamide
CID 111991001
3-benzyl-N-ethyl-N'-(2-methyl-3-pyrazol-1-ylpropyl)pyrrolidine-1-carboximidamide
CID 111725655
tert-butyl N-[1-[N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111729058
3-benzyl-N-ethyl-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide
CID 111725647
N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethyl-4-(3-methoxyphenyl)piperazine-1-carboximidamide
CID 111290425
3-benzyl-N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111724939

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethylpyrrolidine-1-carboximidamide?
The IUPAC name of 3-benzyl-N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethylpyrrolidine-1-carboximidamide (CID 111724573) is 3-benzyl-N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethylpyrrolidine-1-carboximidamide.
What is the SMILES notation for 3-benzyl-N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethylpyrrolidine-1-carboximidamide?
The canonical SMILES for 3-benzyl-N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethylpyrrolidine-1-carboximidamide is CCN/C(=N\Cc1nccn1C(F)F)N1CCC(Cc2ccccc2)C1.
What is the InChIKey of 3-benzyl-N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethylpyrrolidine-1-carboximidamide?
The InChIKey is CEUKSUVQKCRCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2N5/c1-2-22-19(24-13-17-23-9-11-26(17)18(20)21)25-10-8-16(14-25)12-15-6-4-3-5-7-15/h3-7,9,11,16,18H,2,8,10,12-14H2,1H3,(H,22,24).
What are the key properties of 3-benzyl-N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethylpyrrolidine-1-carboximidamide?
3-benzyl-N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethylpyrrolidine-1-carboximidamide has a molecular weight of 361.44 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 111724573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).