N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide

C20H30IN5 — CID 111723326

IUPACN-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCc1cnn(C)c1)N1CCC(c2ccccc2)C1.I
InChIInChI=1S/C20H29N5.HI/c1-3-21-20(22-12-7-8-17-14-23-24(2)15-17)25-13-11-19(16-25)18-9-5-4-6-10-18;/h4-6,9-10,14-15,19H,3,7-8,11-13,16H2,1-2H3,(H,21,22);1H
InChIKeyMSMDRBGTBDFNEE-UHFFFAOYSA-N
MW467.40 g/mol
LogP3.43
Rot. Bonds6

About N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide

N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111723326) has the molecular formula C20H30IN5 and a molecular weight of 467.40 g/mol. Its IUPAC name is N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111723326
Molecular FormulaC20H30IN5
Molecular Weight467.40 g/mol
Exact Mass467.15
IUPAC NameN-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCc1cnn(C)c1)N1CCC(c2ccccc2)C1.I
InChIInChI=1S/C20H29N5.HI/c1-3-21-20(22-12-7-8-17-14-23-24(2)15-17)25-13-11-19(16-25)18-9-5-4-6-10-18;/h4-6,9-10,14-15,19H,3,7-8,11-13,16H2,1-2H3,(H,21,22);1H
InChIKeyMSMDRBGTBDFNEE-UHFFFAOYSA-N
XLogP3.43
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.40
LogP ≤ 53.43
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-ethyl-3-(4-methoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111731506
N-ethyl-3-phenyl-N'-[2-(1-phenylpyrazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111723550
N'-[3-(4-chlorophenyl)propyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742833
N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109427272
N-ethyl-N'-[3-(N-methylanilino)propyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111741654
N-ethyl-N'-[3-(3-methoxyphenyl)propyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111742022
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-(3-pyrazol-1-ylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111741568
N-ethyl-N'-(2-hydroxyethyl)-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111990952
N-ethyl-N'-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-phenylpyrrolidine-1-carboximidamide
CID 111724171
N'-[(1-benzylpyrazol-4-yl)methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743500
N'-[3-(dipropylamino)propyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111741153
methyl 5-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]pentanoate;hydroiodide
CID 111723376

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide (CID 111723326) is N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CCCc1cnn(C)c1)N1CCC(c2ccccc2)C1.I.
What is the InChIKey of N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is MSMDRBGTBDFNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5.HI/c1-3-21-20(22-12-7-8-17-14-23-24(2)15-17)25-13-11-19(16-25)18-9-5-4-6-10-18;/h4-6,9-10,14-15,19H,3,7-8,11-13,16H2,1-2H3,(H,21,22);1H.
What are the key properties of N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 467.40 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111723326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).