3-benzyl-N'-methyl-N-[3-(4-methylpyrazol-1-yl)propyl]pyrrolidine-1-carboximidamide

C20H29N5 — CID 111724857

IUPAC3-benzyl-N'-methyl-N-[3-(4-methylpyrazol-1-yl)propyl]pyrrolidine-1-carboximidamide
SMILESC/N=C(\NCCCn1cc(C)cn1)N1CCC(Cc2ccccc2)C1
InChIInChI=1S/C20H29N5/c1-17-14-23-25(15-17)11-6-10-22-20(21-2)24-12-9-19(16-24)13-18-7-4-3-5-8-18/h3-5,7-8,14-15,19H,6,9-13,16H2,1-2H3,(H,21,22)
InChIKeyRFMVDEZNHZGSMP-UHFFFAOYSA-N
MW339.49 g/mol
LogP2.72
Rot. Bonds6

About 3-benzyl-N'-methyl-N-[3-(4-methylpyrazol-1-yl)propyl]pyrrolidine-1-carboximidamide

3-benzyl-N'-methyl-N-[3-(4-methylpyrazol-1-yl)propyl]pyrrolidine-1-carboximidamide (PubChem CID 111724857) has the molecular formula C20H29N5 and a molecular weight of 339.49 g/mol. Its IUPAC name is 3-benzyl-N'-methyl-N-[3-(4-methylpyrazol-1-yl)propyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name3-benzyl-N'-methyl-N-[3-(4-methylpyrazol-1-yl)propyl]pyrrolidine-1-carboximidamide
PubChem CID111724857
Molecular FormulaC20H29N5
Molecular Weight339.49 g/mol
Exact Mass339.24
IUPAC Name3-benzyl-N'-methyl-N-[3-(4-methylpyrazol-1-yl)propyl]pyrrolidine-1-carboximidamide
SMILESC/N=C(\NCCCn1cc(C)cn1)N1CCC(Cc2ccccc2)C1
InChIInChI=1S/C20H29N5/c1-17-14-23-25(15-17)11-6-10-22-20(21-2)24-12-9-19(16-24)13-18-7-4-3-5-8-18/h3-5,7-8,14-15,19H,6,9-13,16H2,1-2H3,(H,21,22)
InChIKeyRFMVDEZNHZGSMP-UHFFFAOYSA-N
XLogP2.72
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.49
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

N'-methyl-N-[3-(4-methylpyrazol-1-yl)propyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
CID 111749009
3-benzyl-N-(3-imidazol-1-ylpropyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111724682
N'-methyl-N-[3-(4-methylpyrazol-1-yl)propyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110961274
3-benzyl-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111725455
3-benzyl-N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111725338
3-benzyl-N-(2-methoxyethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111725187
3-benzyl-N-[3-(2-methoxyethoxy)propyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111725147
3-benzyl-N-(2-imidazol-1-ylethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111725162
N'-methyl-N-[3-(4-methylpyrazol-1-yl)propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109441716
3-benzyl-N'-methyl-N-[4-(pyridin-2-ylamino)butyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111725610
3-benzyl-N'-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]pyrrolidine-1-carboximidamide
CID 111724653
3-benzyl-N'-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111725268

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N'-methyl-N-[3-(4-methylpyrazol-1-yl)propyl]pyrrolidine-1-carboximidamide?
The IUPAC name of 3-benzyl-N'-methyl-N-[3-(4-methylpyrazol-1-yl)propyl]pyrrolidine-1-carboximidamide (CID 111724857) is 3-benzyl-N'-methyl-N-[3-(4-methylpyrazol-1-yl)propyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for 3-benzyl-N'-methyl-N-[3-(4-methylpyrazol-1-yl)propyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for 3-benzyl-N'-methyl-N-[3-(4-methylpyrazol-1-yl)propyl]pyrrolidine-1-carboximidamide is C/N=C(\NCCCn1cc(C)cn1)N1CCC(Cc2ccccc2)C1.
What is the InChIKey of 3-benzyl-N'-methyl-N-[3-(4-methylpyrazol-1-yl)propyl]pyrrolidine-1-carboximidamide?
The InChIKey is RFMVDEZNHZGSMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5/c1-17-14-23-25(15-17)11-6-10-22-20(21-2)24-12-9-19(16-24)13-18-7-4-3-5-8-18/h3-5,7-8,14-15,19H,6,9-13,16H2,1-2H3,(H,21,22).
What are the key properties of 3-benzyl-N'-methyl-N-[3-(4-methylpyrazol-1-yl)propyl]pyrrolidine-1-carboximidamide?
3-benzyl-N'-methyl-N-[3-(4-methylpyrazol-1-yl)propyl]pyrrolidine-1-carboximidamide has a molecular weight of 339.49 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N'-methyl-N-[3-(4-methylpyrazol-1-yl)propyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111724857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).