1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide

C21H36IN5O — CID 111262028

IUPAC1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide
SMILESCCN1CCCC1CN/C(=N\C)NCC1CCN(c2cccc(OC)c2)C1.I
InChIInChI=1S/C21H35N5O.HI/c1-4-25-11-6-8-19(25)15-24-21(22-2)23-14-17-10-12-26(16-17)18-7-5-9-20(13-18)27-3;/h5,7,9,13,17,19H,4,6,8,10-12,14-16H2,1-3H3,(H2,22,23,24);1H
InChIKeyHEILPCMUDOXVPH-UHFFFAOYSA-N
MW501.46 g/mol
LogP2.79
Rot. Bonds7

About 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide

1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111262028) has the molecular formula C21H36IN5O and a molecular weight of 501.46 g/mol. Its IUPAC name is 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide
PubChem CID111262028
Molecular FormulaC21H36IN5O
Molecular Weight501.46 g/mol
Exact Mass501.20
IUPAC Name1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide
SMILESCCN1CCCC1CN/C(=N\C)NCC1CCN(c2cccc(OC)c2)C1.I
InChIInChI=1S/C21H35N5O.HI/c1-4-25-11-6-8-19(25)15-24-21(22-2)23-14-17-10-12-26(16-17)18-7-5-9-20(13-18)27-3;/h5,7,9,13,17,19H,4,6,8,10-12,14-16H2,1-3H3,(H2,22,23,24);1H
InChIKeyHEILPCMUDOXVPH-UHFFFAOYSA-N
XLogP2.79
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.46
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111178720
1-[(4-fluorophenyl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 111232520
1-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111900382
1-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111001543
1-[(3,4-dimethoxyphenyl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 111202019
1-[2-(4-methoxyphenyl)ethyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine
CID 111169678
1-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111005533
1-[2-(4-methoxyphenoxy)ethyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine
CID 111410067
1-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111627440
1-[3-(2-methoxyethoxy)propyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine
CID 111404379
1-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111092744
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine
CID 111535965

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide (CID 111262028) is 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide is CCN1CCCC1CN/C(=N\C)NCC1CCN(c2cccc(OC)c2)C1.I.
What is the InChIKey of 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is HEILPCMUDOXVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O.HI/c1-4-25-11-6-8-19(25)15-24-21(22-2)23-14-17-10-12-26(16-17)18-7-5-9-20(13-18)27-3;/h5,7,9,13,17,19H,4,6,8,10-12,14-16H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide?
1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 501.46 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111262028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).