1-[1-(4-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide

C18H30BrIN4O — CID 111917772

IUPAC1-[1-(4-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCOC(C)C)NC1CCN(c2ccc(Br)cc2)C1.I
InChIInChI=1S/C18H29BrN4O.HI/c1-14(2)24-12-4-10-21-18(20-3)22-16-9-11-23(13-16)17-7-5-15(19)6-8-17;/h5-8,14,16H,4,9-13H2,1-3H3,(H2,20,21,22);1H
InChIKeyQKHMUHQKDSQSPU-UHFFFAOYSA-N
MW525.27 g/mol
LogP3.63
Rot. Bonds7

About 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide

1-[1-(4-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide (PubChem CID 111917772) has the molecular formula C18H30BrIN4O and a molecular weight of 525.27 g/mol. Its IUPAC name is 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-(4-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide
PubChem CID111917772
Molecular FormulaC18H30BrIN4O
Molecular Weight525.27 g/mol
Exact Mass524.06
IUPAC Name1-[1-(4-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCOC(C)C)NC1CCN(c2ccc(Br)cc2)C1.I
InChIInChI=1S/C18H29BrN4O.HI/c1-14(2)24-12-4-10-21-18(20-3)22-16-9-11-23(13-16)17-7-5-15(19)6-8-17;/h5-8,14,16H,4,9-13H2,1-3H3,(H2,20,21,22);1H
InChIKeyQKHMUHQKDSQSPU-UHFFFAOYSA-N
XLogP3.63
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.27
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine;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-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111918030
1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111917752
tert-butyl N-[2-[[N-[1-(4-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111918093
3-[[N-[1-(4-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-cyclopentylpropanamide;hydroiodide
CID 111917710
2-methyl-1-(3-methylbutyl)-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111923326
1-[1-(4-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111917648
2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide
CID 111923252
2-methyl-1-[3-(2-phenylethoxy)propyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111911074
1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-cyclobutyl-2-methylguanidine
CID 119153985
1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111402326
2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
CID 111923828
2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[2-(2-methylpropoxy)ethyl]guanidine
CID 111923999

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide?
The IUPAC name of 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide (CID 111917772) is 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide is C/N=C(\NCCCOC(C)C)NC1CCN(c2ccc(Br)cc2)C1.I.
What is the InChIKey of 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide?
The InChIKey is QKHMUHQKDSQSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BrN4O.HI/c1-14(2)24-12-4-10-21-18(20-3)22-16-9-11-23(13-16)17-7-5-15(19)6-8-17;/h5-8,14,16H,4,9-13H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide?
1-[1-(4-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide has a molecular weight of 525.27 g/mol, XLogP of 3.63, 7 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]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide is sourced from PubChem (CID 111917772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).