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

C19H27ClIN7O — CID 111916894

IUPAC1-[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
SMILESC/N=C(\NCc1nnc2n1CCC2)NC1CCN(c2cc(Cl)ccc2OC)C1.I
InChIInChI=1S/C19H26ClN7O.HI/c1-21-19(22-11-18-25-24-17-4-3-8-27(17)18)23-14-7-9-26(12-14)15-10-13(20)5-6-16(15)28-2;/h5-6,10,14H,3-4,7-9,11-12H2,1-2H3,(H2,21,22,23);1H
InChIKeyPHAJXUPVUGZHGW-UHFFFAOYSA-N
MW531.83 g/mol
LogP2.45
Rot. Bonds5

About 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

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 (PubChem CID 111916894) has the molecular formula C19H27ClIN7O and a molecular weight of 531.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID111916894
Molecular FormulaC19H27ClIN7O
Molecular Weight531.83 g/mol
Exact Mass531.10
IUPAC Name1-[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
SMILESC/N=C(\NCc1nnc2n1CCC2)NC1CCN(c2cc(Cl)ccc2OC)C1.I
InChIInChI=1S/C19H26ClN7O.HI/c1-21-19(22-11-18-25-24-17-4-3-8-27(17)18)23-14-7-9-26(12-14)15-10-13(20)5-6-16(15)28-2;/h5-6,10,14H,3-4,7-9,11-12H2,1-2H3,(H2,21,22,23);1H
InChIKeyPHAJXUPVUGZHGW-UHFFFAOYSA-N
XLogP2.45
TPSA79.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.83
LogP ≤ 52.45
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-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethylguanidine;hydroiodide
CID 111917122
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-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111917514
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111916928
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
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
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine
CID 111917065
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
CID 111921313
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(1,3-thiazol-2-ylmethyl)guanidine;hydroiodide
CID 119150423
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine
CID 111917029
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111917491
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-[(6-chloro-3-pyridinyl)methyl]-2-methylguanidine
CID 111917497

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/N=C(\NCc1nnc2n1CCC2)NC1CCN(c2cc(Cl)ccc2OC)C1.I.
What is the InChIKey of 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?
The InChIKey is PHAJXUPVUGZHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN7O.HI/c1-21-19(22-11-18-25-24-17-4-3-8-27(17)18)23-14-7-9-26(12-14)15-10-13(20)5-6-16(15)28-2;/h5-6,10,14H,3-4,7-9,11-12H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 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?
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 has a molecular weight of 531.83 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 111916894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).