1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide

C19H31IN8 — CID 111494181

IUPAC1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESCCN1CCCC1CN/C(=N\Cc1ccccn1)NCc1nnc(C)n1C.I
InChIInChI=1S/C19H30N8.HI/c1-4-27-11-7-9-17(27)13-22-19(21-12-16-8-5-6-10-20-16)23-14-18-25-24-15(2)26(18)3;/h5-6,8,10,17H,4,7,9,11-14H2,1-3H3,(H2,21,22,23);1H
InChIKeyOKLUFSNLRCWBLQ-UHFFFAOYSA-N
MW498.42 g/mol
LogP1.86
Rot. Bonds7

About 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide

1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111494181) has the molecular formula C19H31IN8 and a molecular weight of 498.42 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
PubChem CID111494181
Molecular FormulaC19H31IN8
Molecular Weight498.42 g/mol
Exact Mass498.17
IUPAC Name1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESCCN1CCCC1CN/C(=N\Cc1ccccn1)NCc1nnc(C)n1C.I
InChIInChI=1S/C19H30N8.HI/c1-4-27-11-7-9-17(27)13-22-19(21-12-16-8-5-6-10-20-16)23-14-18-25-24-15(2)26(18)3;/h5-6,8,10,17H,4,7,9,11-14H2,1-3H3,(H2,21,22,23);1H
InChIKeyOKLUFSNLRCWBLQ-UHFFFAOYSA-N
XLogP1.86
TPSA83.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.42
LogP ≤ 51.86
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-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111841581
2-[(2-chlorophenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111841364
2-[(3-chlorophenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111841372
2-benzyl-1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111583777
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111983417
1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111494143
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111841026
1-cyclopropyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(pyridin-2-ylmethyl)guanidine
CID 119116185
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111841588
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]guanidine
CID 111843288
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111541591
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111541592

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide (CID 111494181) is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide is CCN1CCCC1CN/C(=N\Cc1ccccn1)NCc1nnc(C)n1C.I.
What is the InChIKey of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is OKLUFSNLRCWBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N8.HI/c1-4-27-11-7-9-17(27)13-22-19(21-12-16-8-5-6-10-20-16)23-14-18-25-24-15(2)26(18)3;/h5-6,8,10,17H,4,7,9,11-14H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide?
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 498.42 g/mol, XLogP of 1.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111494181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).