3-(2-methoxyethoxymethyl)-N'-methyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide

C23H36IN5O2 — CID 111746044

IUPAC3-(2-methoxyethoxymethyl)-N'-methyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCCCc1cn(-c2ccccc2)nc1C)N1CCC(COCCOC)C1.I
InChIInChI=1S/C23H35N5O2.HI/c1-19-21(17-28(26-19)22-9-5-4-6-10-22)8-7-12-25-23(24-2)27-13-11-20(16-27)18-30-15-14-29-3;/h4-6,9-10,17,20H,7-8,11-16,18H2,1-3H3,(H,24,25);1H
InChIKeyIVUJWYOLQLTZNU-UHFFFAOYSA-N
MW541.48 g/mol
LogP3.29
Rot. Bonds10

About 3-(2-methoxyethoxymethyl)-N'-methyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide

3-(2-methoxyethoxymethyl)-N'-methyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111746044) has the molecular formula C23H36IN5O2 and a molecular weight of 541.48 g/mol. Its IUPAC name is 3-(2-methoxyethoxymethyl)-N'-methyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name3-(2-methoxyethoxymethyl)-N'-methyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111746044
Molecular FormulaC23H36IN5O2
Molecular Weight541.48 g/mol
Exact Mass541.19
IUPAC Name3-(2-methoxyethoxymethyl)-N'-methyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCCCc1cn(-c2ccccc2)nc1C)N1CCC(COCCOC)C1.I
InChIInChI=1S/C23H35N5O2.HI/c1-19-21(17-28(26-19)22-9-5-4-6-10-22)8-7-12-25-23(24-2)27-13-11-20(16-27)18-30-15-14-29-3;/h4-6,9-10,17,20H,7-8,11-16,18H2,1-3H3,(H,24,25);1H
InChIKeyIVUJWYOLQLTZNU-UHFFFAOYSA-N
XLogP3.29
TPSA63.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.48
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111404194
3-(2-methoxyethoxymethyl)-N'-methyl-N-[4-(2-phenylethoxy)butyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111745506
3-(2-methoxyethoxymethyl)-N'-methyl-N-(4-phenylmethoxybutyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748026
ethyl 4-[N'-methyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]carbamimidoyl]piperazine-1-carboxylate
CID 111162834
3-(2-methoxyethoxymethyl)-N-[3-(2-methoxyethoxy)propyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111747201
2-ethyl-N'-methyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]thiomorpholine-4-carboximidamide
CID 109485458
N-[3-(benzimidazol-1-yl)propyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111746798
N-[2-(2-chlorophenyl)ethyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111748308
N-[3-(4-chlorophenyl)propyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111748015
N-[3-(1H-benzimidazol-2-yl)propyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111746443
N-[4-(2-methoxyethoxy)butyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111745993
3-(2-methoxyethoxymethyl)-N'-methyl-N-[4-(2-oxo-1-pyridinyl)butyl]pyrrolidine-1-carboximidamide
CID 111746499

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethoxymethyl)-N'-methyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of 3-(2-methoxyethoxymethyl)-N'-methyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 111746044) is 3-(2-methoxyethoxymethyl)-N'-methyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 3-(2-methoxyethoxymethyl)-N'-methyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for 3-(2-methoxyethoxymethyl)-N'-methyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(/NCCCc1cn(-c2ccccc2)nc1C)N1CCC(COCCOC)C1.I.
What is the InChIKey of 3-(2-methoxyethoxymethyl)-N'-methyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is IVUJWYOLQLTZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O2.HI/c1-19-21(17-28(26-19)22-9-5-4-6-10-22)8-7-12-25-23(24-2)27-13-11-20(16-27)18-30-15-14-29-3;/h4-6,9-10,17,20H,7-8,11-16,18H2,1-3H3,(H,24,25);1H.
What are the key properties of 3-(2-methoxyethoxymethyl)-N'-methyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide?
3-(2-methoxyethoxymethyl)-N'-methyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 541.48 g/mol, XLogP of 3.29, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethoxymethyl)-N'-methyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111746044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).