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

C20H31IN6 — CID 111261230

IUPAC1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
SMILESCCN1CCCC1CN/C(=N\C)NCc1cccc(Cn2ccnc2)c1.I
InChIInChI=1S/C20H30N6.HI/c1-3-26-10-5-8-19(26)14-24-20(21-2)23-13-17-6-4-7-18(12-17)15-25-11-9-22-16-25;/h4,6-7,9,11-12,16,19H,3,5,8,10,13-15H2,1-2H3,(H2,21,23,24);1H
InChIKeyNLKLGDVQEGNQKI-UHFFFAOYSA-N
MW482.41 g/mol
LogP2.70
Rot. Bonds7

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

1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111261230) has the molecular formula C20H31IN6 and a molecular weight of 482.41 g/mol. Its IUPAC name is 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
PubChem CID111261230
Molecular FormulaC20H31IN6
Molecular Weight482.41 g/mol
Exact Mass482.17
IUPAC Name1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
SMILESCCN1CCCC1CN/C(=N\C)NCc1cccc(Cn2ccnc2)c1.I
InChIInChI=1S/C20H30N6.HI/c1-3-26-10-5-8-19(26)14-24-20(21-2)23-13-17-6-4-7-18(12-17)15-25-11-9-22-16-25;/h4,6-7,9,11-12,16,19H,3,5,8,10,13-15H2,1-2H3,(H2,21,23,24);1H
InChIKeyNLKLGDVQEGNQKI-UHFFFAOYSA-N
XLogP2.70
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.41
LogP ≤ 52.70
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-benzylpyrrolidin-2-yl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine
CID 111583698
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111051550
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
CID 111261167
1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide
CID 111261046
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[(3-propoxyphenyl)methyl]guanidine;hydroiodide
CID 111262012
1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine
CID 111262483
1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111386567
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[(3-propoxyphenyl)methyl]guanidine
CID 111262013
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109432298
1-[(4-chlorophenyl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine
CID 111131939
1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110939355
1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111386568

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide (CID 111261230) is 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide is CCN1CCCC1CN/C(=N\C)NCc1cccc(Cn2ccnc2)c1.I.
What is the InChIKey of 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is NLKLGDVQEGNQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6.HI/c1-3-26-10-5-8-19(26)14-24-20(21-2)23-13-17-6-4-7-18(12-17)15-25-11-9-22-16-25;/h4,6-7,9,11-12,16,19H,3,5,8,10,13-15H2,1-2H3,(H2,21,23,24);1H.
What are the key properties of 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 482.41 g/mol, XLogP of 2.70, 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-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111261230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).