3-(methoxymethyl)-N'-methyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]pyrrolidine-1-carboximidamide;hydroiodide

C22H38IN5O — CID 111736342

IUPAC3-(methoxymethyl)-N'-methyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCCCN1CCN(c2cccc(C)c2)CC1)N1CCC(COC)C1.I
InChIInChI=1S/C22H37N5O.HI/c1-19-6-4-7-21(16-19)26-14-12-25(13-15-26)10-5-9-24-22(23-2)27-11-8-20(17-27)18-28-3;/h4,6-7,16,20H,5,8-15,17-18H2,1-3H3,(H,23,24);1H
InChIKeyXRMRKEDEUHSAPS-UHFFFAOYSA-N
MW515.48 g/mol
LogP2.67
Rot. Bonds7

About 3-(methoxymethyl)-N'-methyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]pyrrolidine-1-carboximidamide;hydroiodide

3-(methoxymethyl)-N'-methyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111736342) has the molecular formula C22H38IN5O and a molecular weight of 515.48 g/mol. Its IUPAC name is 3-(methoxymethyl)-N'-methyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name3-(methoxymethyl)-N'-methyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111736342
Molecular FormulaC22H38IN5O
Molecular Weight515.48 g/mol
Exact Mass515.21
IUPAC Name3-(methoxymethyl)-N'-methyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCCCN1CCN(c2cccc(C)c2)CC1)N1CCC(COC)C1.I
InChIInChI=1S/C22H37N5O.HI/c1-19-6-4-7-21(16-19)26-14-12-25(13-15-26)10-5-9-24-22(23-2)27-11-8-20(17-27)18-28-3;/h4,6-7,16,20H,5,8-15,17-18H2,1-3H3,(H,23,24);1H
InChIKeyXRMRKEDEUHSAPS-UHFFFAOYSA-N
XLogP2.67
TPSA43.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.48
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-(2-methoxyethoxymethyl)-N'-methyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111746474
3-(methoxymethyl)-N'-methyl-N-[4-(4-phenylpiperazin-1-yl)butyl]pyrrolidine-1-carboximidamide
CID 111737653
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]guanidine
CID 111390671
N-[4-(4-ethylpiperazin-1-yl)butyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111737112
1-(cyclopropylmethyl)-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine
CID 111868224
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine
CID 111406641
2-methyl-1-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide
CID 75532336
2-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111645729
(3R)-N-ethyl-3-hydroxy-N'-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111550803
2-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111343710
N',4-dimethyl-N-[3-(4-phenylpiperazin-1-yl)propyl]piperidine-1-carboximidamide
CID 111210597
1-(4-ethoxybutyl)-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide
CID 111944316

Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethyl)-N'-methyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of 3-(methoxymethyl)-N'-methyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 111736342) is 3-(methoxymethyl)-N'-methyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 3-(methoxymethyl)-N'-methyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for 3-(methoxymethyl)-N'-methyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(/NCCCN1CCN(c2cccc(C)c2)CC1)N1CCC(COC)C1.I.
What is the InChIKey of 3-(methoxymethyl)-N'-methyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is XRMRKEDEUHSAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O.HI/c1-19-6-4-7-21(16-19)26-14-12-25(13-15-26)10-5-9-24-22(23-2)27-11-8-20(17-27)18-28-3;/h4,6-7,16,20H,5,8-15,17-18H2,1-3H3,(H,23,24);1H.
What are the key properties of 3-(methoxymethyl)-N'-methyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]pyrrolidine-1-carboximidamide;hydroiodide?
3-(methoxymethyl)-N'-methyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 515.48 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)-N'-methyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111736342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).