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

C17H26IN7 — CID 111924120

IUPAC2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1nncn1C)NC1CCN(c2ccc(C)cc2)C1.I
InChIInChI=1S/C17H25N7.HI/c1-13-4-6-15(7-5-13)24-9-8-14(11-24)21-17(18-2)19-10-16-22-20-12-23(16)3;/h4-7,12,14H,8-11H2,1-3H3,(H2,18,19,21);1H
InChIKeyPFIREEABKTUKGR-UHFFFAOYSA-N
MW455.35 g/mol
LogP1.69
Rot. Bonds4

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

2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111924120) has the molecular formula C17H26IN7 and a molecular weight of 455.35 g/mol. Its IUPAC name is 2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111924120
Molecular FormulaC17H26IN7
Molecular Weight455.35 g/mol
Exact Mass455.13
IUPAC Name2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1nncn1C)NC1CCN(c2ccc(C)cc2)C1.I
InChIInChI=1S/C17H25N7.HI/c1-13-4-6-15(7-5-13)24-9-8-14(11-24)21-17(18-2)19-10-16-22-20-12-23(16)3;/h4-7,12,14H,8-11H2,1-3H3,(H2,18,19,21);1H
InChIKeyPFIREEABKTUKGR-UHFFFAOYSA-N
XLogP1.69
TPSA70.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.35
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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

2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910568
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111923601
2-methyl-1-(3-methylbutyl)-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111923326
2-methyl-1-[(2-methylphenyl)methyl]-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111923660
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111908950
2-methyl-1-[(4-methylphenyl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909703
1-[1-(4-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-methylimidazol-2-yl)methyl]guanidine
CID 119150546
2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111923877
2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[(1-phenylpyrazol-3-yl)methyl]guanidine
CID 111923799
2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
CID 111923828
N,N-dimethyl-4-[[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111923262
2-methyl-1-[(4-methylphenyl)methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111243881

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (CID 111924120) is 2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is C/N=C(\NCc1nncn1C)NC1CCN(c2ccc(C)cc2)C1.I.
What is the InChIKey of 2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is PFIREEABKTUKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N7.HI/c1-13-4-6-15(7-5-13)24-9-8-14(11-24)21-17(18-2)19-10-16-22-20-12-23(16)3;/h4-7,12,14H,8-11H2,1-3H3,(H2,18,19,21);1H.
What are the key properties of 2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 455.35 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111924120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).