1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide

C20H25ClIN5O3 — CID 111917004

IUPAC1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccccc1[N+](=O)[O-])NC1CCN(c2cc(Cl)ccc2OC)C1.I
InChIInChI=1S/C20H24ClN5O3.HI/c1-22-20(23-12-14-5-3-4-6-17(14)26(27)28)24-16-9-10-25(13-16)18-11-15(21)7-8-19(18)29-2;/h3-8,11,16H,9-10,12-13H2,1-2H3,(H2,22,23,24);1H
InChIKeyVWQNRJBMBPIFHF-UHFFFAOYSA-N
MW545.81 g/mol
LogP3.82
Rot. Bonds6

About 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide

1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide (PubChem CID 111917004) has the molecular formula C20H25ClIN5O3 and a molecular weight of 545.81 g/mol. Its IUPAC name is 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
PubChem CID111917004
Molecular FormulaC20H25ClIN5O3
Molecular Weight545.81 g/mol
Exact Mass545.07
IUPAC Name1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccccc1[N+](=O)[O-])NC1CCN(c2cc(Cl)ccc2OC)C1.I
InChIInChI=1S/C20H24ClN5O3.HI/c1-22-20(23-12-14-5-3-4-6-17(14)26(27)28)24-16-9-10-25(13-16)18-11-15(21)7-8-19(18)29-2;/h3-8,11,16H,9-10,12-13H2,1-2H3,(H2,22,23,24);1H
InChIKeyVWQNRJBMBPIFHF-UHFFFAOYSA-N
XLogP3.82
TPSA92.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.81
LogP ≤ 53.82
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine
CID 111917029
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 109462622
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111922274
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111916928
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(quinolin-8-ylmethyl)guanidine;hydroiodide
CID 111916904
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 109388658
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-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111917049
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
CID 111917482
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111917043
N-[2-[[N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 111916943
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(1,3-thiazol-2-ylmethyl)guanidine;hydroiodide
CID 119150423

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide (CID 111917004) is 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide is C/N=C(\NCc1ccccc1[N+](=O)[O-])NC1CCN(c2cc(Cl)ccc2OC)C1.I.
What is the InChIKey of 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide?
The InChIKey is VWQNRJBMBPIFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN5O3.HI/c1-22-20(23-12-14-5-3-4-6-17(14)26(27)28)24-16-9-10-25(13-16)18-11-15(21)7-8-19(18)29-2;/h3-8,11,16H,9-10,12-13H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide?
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide has a molecular weight of 545.81 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111917004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).