2-methyl-1-(5-methylhexan-2-yl)-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide

C17H37IN4 — CID 111203587

IUPAC2-methyl-1-(5-methylhexan-2-yl)-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
SMILESCCCN1CCC(CN/C(=N/C)NC(C)CCC(C)C)C1.I
InChIInChI=1S/C17H36N4.HI/c1-6-10-21-11-9-16(13-21)12-19-17(18-5)20-15(4)8-7-14(2)3;/h14-16H,6-13H2,1-5H3,(H2,18,19,20);1H
InChIKeyKNZNPVSUNHSSEL-UHFFFAOYSA-N
MW424.42 g/mol
LogP3.33
Rot. Bonds8

About 2-methyl-1-(5-methylhexan-2-yl)-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide

2-methyl-1-(5-methylhexan-2-yl)-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111203587) has the molecular formula C17H37IN4 and a molecular weight of 424.42 g/mol. Its IUPAC name is 2-methyl-1-(5-methylhexan-2-yl)-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(5-methylhexan-2-yl)-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
PubChem CID111203587
Molecular FormulaC17H37IN4
Molecular Weight424.42 g/mol
Exact Mass424.21
IUPAC Name2-methyl-1-(5-methylhexan-2-yl)-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
SMILESCCCN1CCC(CN/C(=N/C)NC(C)CCC(C)C)C1.I
InChIInChI=1S/C17H36N4.HI/c1-6-10-21-11-9-16(13-21)12-19-17(18-5)20-15(4)8-7-14(2)3;/h14-16H,6-13H2,1-5H3,(H2,18,19,20);1H
InChIKeyKNZNPVSUNHSSEL-UHFFFAOYSA-N
XLogP3.33
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-ethylpiperidin-3-yl)methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide
CID 111203599
2-methyl-1-propan-2-yl-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111127385
1-hexyl-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111161818
2-methyl-1-(2-piperidin-1-ylethyl)-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111417008
1-butan-2-yl-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 110943679
1-[5-(diethylamino)pentan-2-yl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 110999288
1-(3-cyclopentylpropyl)-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111947200
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111716986
2-methyl-1-[2-(4-methylphenyl)propyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111621621
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111709581
2-methyl-1-propan-2-yl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111125433
2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018920

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(5-methylhexan-2-yl)-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(5-methylhexan-2-yl)-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide (CID 111203587) is 2-methyl-1-(5-methylhexan-2-yl)-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(5-methylhexan-2-yl)-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(5-methylhexan-2-yl)-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide is CCCN1CCC(CN/C(=N/C)NC(C)CCC(C)C)C1.I.
What is the InChIKey of 2-methyl-1-(5-methylhexan-2-yl)-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is KNZNPVSUNHSSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N4.HI/c1-6-10-21-11-9-16(13-21)12-19-17(18-5)20-15(4)8-7-14(2)3;/h14-16H,6-13H2,1-5H3,(H2,18,19,20);1H.
What are the key properties of 2-methyl-1-(5-methylhexan-2-yl)-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
2-methyl-1-(5-methylhexan-2-yl)-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 424.42 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(5-methylhexan-2-yl)-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111203587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).