2-methyl-1-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide

C17H28IN7O — CID 111708150

IUPAC2-methyl-1-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ncnn1C)NCC(c1ccc(C)o1)N1CCCC1.I
InChIInChI=1S/C17H27N7O.HI/c1-13-6-7-15(25-13)14(24-8-4-5-9-24)10-19-17(18-2)20-11-16-21-12-22-23(16)3;/h6-7,12,14H,4-5,8-11H2,1-3H3,(H2,18,19,20);1H
InChIKeyDOMRMWKLWYMVIP-UHFFFAOYSA-N
MW473.36 g/mol
LogP1.84
Rot. Bonds6

About 2-methyl-1-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide

2-methyl-1-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111708150) has the molecular formula C17H28IN7O and a molecular weight of 473.36 g/mol. Its IUPAC name is 2-methyl-1-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111708150
Molecular FormulaC17H28IN7O
Molecular Weight473.36 g/mol
Exact Mass473.14
IUPAC Name2-methyl-1-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ncnn1C)NCC(c1ccc(C)o1)N1CCCC1.I
InChIInChI=1S/C17H27N7O.HI/c1-13-6-7-15(25-13)14(24-8-4-5-9-24)10-19-17(18-2)20-11-16-21-12-22-23(16)3;/h6-7,12,14H,4-5,8-11H2,1-3H3,(H2,18,19,20);1H
InChIKeyDOMRMWKLWYMVIP-UHFFFAOYSA-N
XLogP1.84
TPSA83.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.36
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111705033
1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707361
2-methyl-1-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111704942
2-methyl-1-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111359988
1,2-dimethyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine
CID 110927958
1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111705129
2-methyl-1-(3-methylbutyl)-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 110978482
2-methyl-1-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111893537
2-methyl-1-(3-methylbutan-2-yl)-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111001917
1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111708146
1-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111706064
2-methyl-1-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111618073

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (CID 111708150) is 2-methyl-1-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is C/N=C(\NCc1ncnn1C)NCC(c1ccc(C)o1)N1CCCC1.I.
What is the InChIKey of 2-methyl-1-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is DOMRMWKLWYMVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N7O.HI/c1-13-6-7-15(25-13)14(24-8-4-5-9-24)10-19-17(18-2)20-11-16-21-12-22-23(16)3;/h6-7,12,14H,4-5,8-11H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 2-methyl-1-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
2-methyl-1-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 473.36 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111708150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).