1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide

C14H27IN6 — CID 111261046

IUPAC1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide
SMILESCCN1CCCC1CN/C(=N/C)NCCn1ccnc1.I
InChIInChI=1S/C14H26N6.HI/c1-3-20-8-4-5-13(20)11-18-14(15-2)17-7-10-19-9-6-16-12-19;/h6,9,12-13H,3-5,7-8,10-11H2,1-2H3,(H2,15,17,18);1H
InChIKeyKADHPVTYZPBBFY-UHFFFAOYSA-N
MW406.32 g/mol
LogP1.15
Rot. Bonds6

About 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide

1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide (PubChem CID 111261046) has the molecular formula C14H27IN6 and a molecular weight of 406.32 g/mol. Its IUPAC name is 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide
PubChem CID111261046
Molecular FormulaC14H27IN6
Molecular Weight406.32 g/mol
Exact Mass406.13
IUPAC Name1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide
SMILESCCN1CCCC1CN/C(=N/C)NCCn1ccnc1.I
InChIInChI=1S/C14H26N6.HI/c1-3-20-8-4-5-13(20)11-18-14(15-2)17-7-10-19-9-6-16-12-19;/h6,9,12-13H,3-5,7-8,10-11H2,1-2H3,(H2,15,17,18);1H
InChIKeyKADHPVTYZPBBFY-UHFFFAOYSA-N
XLogP1.15
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.32
LogP ≤ 51.15
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-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111513663
1-(cyclobutylmethyl)-3-(2-imidazol-1-ylethyl)-2-methylguanidine
CID 119151281
1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111261230
1-(2-imidazol-1-ylethyl)-2-methyl-3-(oxan-4-ylmethyl)guanidine;hydroiodide
CID 119151460
1-[(1-ethylpiperidin-2-yl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111763442
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111262972
1-cyclopentyl-3-(2-imidazol-1-ylethyl)-2-methylguanidine
CID 110991929
1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine
CID 111262483
1-(3-cyclopentylpropyl)-3-(2-imidazol-1-ylethyl)-2-methylguanidine
CID 111946359
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111262720
1-(4,4-dimethylpentyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine
CID 111637930
1-(3-butoxypropyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111239764

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide (CID 111261046) is 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide is CCN1CCCC1CN/C(=N/C)NCCn1ccnc1.I.
What is the InChIKey of 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide?
The InChIKey is KADHPVTYZPBBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N6.HI/c1-3-20-8-4-5-13(20)11-18-14(15-2)17-7-10-19-9-6-16-12-19;/h6,9,12-13H,3-5,7-8,10-11H2,1-2H3,(H2,15,17,18);1H.
What are the key properties of 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide?
1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide has a molecular weight of 406.32 g/mol, XLogP of 1.15, 6 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-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111261046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).