N'-methyl-3-(1-methylpyrazol-4-yl)-N-(3-phenylpropyl)pyrrolidine-1-carboximidamide;hydroiodide

C19H28IN5 — CID 111743374

IUPACN'-methyl-3-(1-methylpyrazol-4-yl)-N-(3-phenylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCc1ccccc1)N1CCC(c2cnn(C)c2)C1.I
InChIInChI=1S/C19H27N5.HI/c1-20-19(21-11-6-9-16-7-4-3-5-8-16)24-12-10-17(15-24)18-13-22-23(2)14-18;/h3-5,7-8,13-14,17H,6,9-12,15H2,1-2H3,(H,20,21);1H
InChIKeyUXNJTKXDWRKPHB-UHFFFAOYSA-N
MW453.37 g/mol
LogP3.04
Rot. Bonds5

About N'-methyl-3-(1-methylpyrazol-4-yl)-N-(3-phenylpropyl)pyrrolidine-1-carboximidamide;hydroiodide

N'-methyl-3-(1-methylpyrazol-4-yl)-N-(3-phenylpropyl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111743374) has the molecular formula C19H28IN5 and a molecular weight of 453.37 g/mol. Its IUPAC name is N'-methyl-3-(1-methylpyrazol-4-yl)-N-(3-phenylpropyl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-3-(1-methylpyrazol-4-yl)-N-(3-phenylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111743374
Molecular FormulaC19H28IN5
Molecular Weight453.37 g/mol
Exact Mass453.14
IUPAC NameN'-methyl-3-(1-methylpyrazol-4-yl)-N-(3-phenylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCc1ccccc1)N1CCC(c2cnn(C)c2)C1.I
InChIInChI=1S/C19H27N5.HI/c1-20-19(21-11-6-9-16-7-4-3-5-8-16)24-12-10-17(15-24)18-13-22-23(2)14-18;/h3-5,7-8,13-14,17H,6,9-12,15H2,1-2H3,(H,20,21);1H
InChIKeyUXNJTKXDWRKPHB-UHFFFAOYSA-N
XLogP3.04
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.37
LogP ≤ 53.04
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N'-methyl-3-phenyl-N-(3-phenylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111724300
N-[4-(4-benzylpiperazin-1-yl)butyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743356
N-benzyl-3-[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide
CID 111743034
N'-methyl-N-[4-(N-methylanilino)butyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742735
N-[2-(4-benzylpiperazin-1-yl)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111741443
N-[3-(dimethylamino)propyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743032
N-[2-(benzenesulfonyl)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111740537
N'-methyl-3-(1-methylpyrazol-4-yl)-N-nonylpyrrolidine-1-carboximidamide;hydroiodide
CID 111742988
N-hexyl-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111740555
N'-methyl-3-(1-methylpyrazol-4-yl)-N-pentylpyrrolidine-1-carboximidamide
CID 111743381
N-[2-(2-chlorophenyl)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111740463
N-[2-(2-fluorophenyl)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743346

Frequently Asked Questions

What is the IUPAC name of N'-methyl-3-(1-methylpyrazol-4-yl)-N-(3-phenylpropyl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-3-(1-methylpyrazol-4-yl)-N-(3-phenylpropyl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111743374) is N'-methyl-3-(1-methylpyrazol-4-yl)-N-(3-phenylpropyl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-3-(1-methylpyrazol-4-yl)-N-(3-phenylpropyl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-3-(1-methylpyrazol-4-yl)-N-(3-phenylpropyl)pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(\NCCCc1ccccc1)N1CCC(c2cnn(C)c2)C1.I.
What is the InChIKey of N'-methyl-3-(1-methylpyrazol-4-yl)-N-(3-phenylpropyl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is UXNJTKXDWRKPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5.HI/c1-20-19(21-11-6-9-16-7-4-3-5-8-16)24-12-10-17(15-24)18-13-22-23(2)14-18;/h3-5,7-8,13-14,17H,6,9-12,15H2,1-2H3,(H,20,21);1H.
What are the key properties of N'-methyl-3-(1-methylpyrazol-4-yl)-N-(3-phenylpropyl)pyrrolidine-1-carboximidamide;hydroiodide?
N'-methyl-3-(1-methylpyrazol-4-yl)-N-(3-phenylpropyl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 453.37 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-3-(1-methylpyrazol-4-yl)-N-(3-phenylpropyl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111743374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).