1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide

C19H27ClIN7 — CID 109462639

IUPAC1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1nnc2n1CCCC2)NC1CCN(c2cccc(Cl)c2)C1.I
InChIInChI=1S/C19H26ClN7.HI/c1-21-19(22-12-18-25-24-17-7-2-3-9-27(17)18)23-15-8-10-26(13-15)16-6-4-5-14(20)11-16;/h4-6,11,15H,2-3,7-10,12-13H2,1H3,(H2,21,22,23);1H
InChIKeyCJMHLLXXDKZMJJ-UHFFFAOYSA-N
MW515.83 g/mol
LogP2.83
Rot. Bonds4

About 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide

1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (PubChem CID 109462639) has the molecular formula C19H27ClIN7 and a molecular weight of 515.83 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
PubChem CID109462639
Molecular FormulaC19H27ClIN7
Molecular Weight515.83 g/mol
Exact Mass515.11
IUPAC Name1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1nnc2n1CCCC2)NC1CCN(c2cccc(Cl)c2)C1.I
InChIInChI=1S/C19H26ClN7.HI/c1-21-19(22-12-18-25-24-17-7-2-3-9-27(17)18)23-15-8-10-26(13-15)16-6-4-5-14(20)11-16;/h4-6,11,15H,2-3,7-10,12-13H2,1H3,(H2,21,22,23);1H
InChIKeyCJMHLLXXDKZMJJ-UHFFFAOYSA-N
XLogP2.83
TPSA70.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.83
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3-chlorophenyl)pyrrolidin-3-yl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methylguanidine
CID 109463318
1-[1-(4-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111918098
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methylguanidine;hydroiodide
CID 111916894
1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methylguanidine
CID 111917657
4-(3-chlorophenyl)-N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 111186712
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide
CID 109462913
1-[(1-benzylimidazol-2-yl)methyl]-3-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide
CID 109462831
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-propylguanidine
CID 109462918
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 109463283
1-cyclohexyl-2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
CID 110958740
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(2-cyclopropylethyl)-2-methylguanidine;hydroiodide
CID 109463861
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methylguanidine;hydroiodide
CID 111921312

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (CID 109462639) is 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is C/N=C(\NCc1nnc2n1CCCC2)NC1CCN(c2cccc(Cl)c2)C1.I.
What is the InChIKey of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is CJMHLLXXDKZMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN7.HI/c1-21-19(22-12-18-25-24-17-7-2-3-9-27(17)18)23-15-8-10-26(13-15)16-6-4-5-14(20)11-16;/h4-6,11,15H,2-3,7-10,12-13H2,1H3,(H2,21,22,23);1H.
What are the key properties of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 515.83 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 109462639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).