1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-[(6-chloro-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide

C18H22BrClIN5 — CID 111918096

IUPAC1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-[(6-chloro-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(Cl)nc1)NC1CCN(c2ccc(Br)cc2)C1.I
InChIInChI=1S/C18H21BrClN5.HI/c1-21-18(23-11-13-2-7-17(20)22-10-13)24-15-8-9-25(12-15)16-5-3-14(19)4-6-16;/h2-7,10,15H,8-9,11-12H2,1H3,(H2,21,23,24);1H
InChIKeyHNAYEOIVGXSLGY-UHFFFAOYSA-N
MW550.67 g/mol
LogP4.06
Rot. Bonds4

About 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-[(6-chloro-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide

1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-[(6-chloro-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111918096) has the molecular formula C18H22BrClIN5 and a molecular weight of 550.67 g/mol. Its IUPAC name is 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-[(6-chloro-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-[(6-chloro-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111918096
Molecular FormulaC18H22BrClIN5
Molecular Weight550.67 g/mol
Exact Mass548.98
IUPAC Name1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-[(6-chloro-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(Cl)nc1)NC1CCN(c2ccc(Br)cc2)C1.I
InChIInChI=1S/C18H21BrClN5.HI/c1-21-18(23-11-13-2-7-17(20)22-10-13)24-15-8-9-25(12-15)16-5-3-14(19)4-6-16;/h2-7,10,15H,8-9,11-12H2,1H3,(H2,21,23,24);1H
InChIKeyHNAYEOIVGXSLGY-UHFFFAOYSA-N
XLogP4.06
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.67
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-[(6-chloro-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(6-chloro-3-pyridinyl)methyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide
CID 111925510
4-[[[N-[1-(4-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111917786
4-[[[N-[1-(4-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111918161
1-[1-(4-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-methylimidazol-2-yl)methyl]guanidine
CID 119150546
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-[(6-chloro-3-pyridinyl)methyl]-2-methylguanidine
CID 111917497
1-[(4-bromophenyl)methyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine
CID 111978572
2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111909613
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-(4-bromophenyl)pyrrolidin-3-yl]-3-cyclobutyl-2-methylguanidine
CID 119153985
1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine
CID 111917757
1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111923692
1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-[[3-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111918175

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-[(6-chloro-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-[(6-chloro-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide (CID 111918096) is 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-[(6-chloro-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-[(6-chloro-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-[(6-chloro-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1ccc(Cl)nc1)NC1CCN(c2ccc(Br)cc2)C1.I.
What is the InChIKey of 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-[(6-chloro-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is HNAYEOIVGXSLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrClN5.HI/c1-21-18(23-11-13-2-7-17(20)22-10-13)24-15-8-9-25(12-15)16-5-3-14(19)4-6-16;/h2-7,10,15H,8-9,11-12H2,1H3,(H2,21,23,24);1H.
What are the key properties of 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-[(6-chloro-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide?
1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-[(6-chloro-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 550.67 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-[(6-chloro-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111918096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).