1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide

C16H26BrIN4O — CID 111922422

IUPAC1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
SMILESCCOCCN/C(=N\C)NC1CCN(c2ccccc2Br)C1.I
InChIInChI=1S/C16H25BrN4O.HI/c1-3-22-11-9-19-16(18-2)20-13-8-10-21(12-13)15-7-5-4-6-14(15)17;/h4-7,13H,3,8-12H2,1-2H3,(H2,18,19,20);1H
InChIKeyOFDFAHNCBKXJQB-UHFFFAOYSA-N
MW497.22 g/mol
LogP2.85
Rot. Bonds6

About 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide

1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide (PubChem CID 111922422) has the molecular formula C16H26BrIN4O and a molecular weight of 497.22 g/mol. Its IUPAC name is 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
PubChem CID111922422
Molecular FormulaC16H26BrIN4O
Molecular Weight497.22 g/mol
Exact Mass496.03
IUPAC Name1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
SMILESCCOCCN/C(=N\C)NC1CCN(c2ccccc2Br)C1.I
InChIInChI=1S/C16H25BrN4O.HI/c1-3-22-11-9-19-16(18-2)20-13-8-10-21(12-13)15-7-5-4-6-14(15)17;/h4-7,13H,3,8-12H2,1-2H3,(H2,18,19,20);1H
InChIKeyOFDFAHNCBKXJQB-UHFFFAOYSA-N
XLogP2.85
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.22
LogP ≤ 52.85
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-(2-bromophenyl)pyrrolidin-3-yl]-3-(2-ethoxyethyl)-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-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111922237
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111921686
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine
CID 111922711
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-(5-methoxypentyl)-2-methylguanidine
CID 111922459
2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111922426
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-[2-(dimethylamino)-2-methylpropyl]-2-methylguanidine
CID 111922525
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine;hydroiodide
CID 119150781
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
CID 111922206
N-[2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111922212
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-[(2-hydroxycyclopentyl)methyl]-2-methylguanidine
CID 119155451
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111922528
2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylacetamide
CID 119150786

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide (CID 111922422) is 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide is CCOCCN/C(=N\C)NC1CCN(c2ccccc2Br)C1.I.
What is the InChIKey of 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide?
The InChIKey is OFDFAHNCBKXJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN4O.HI/c1-3-22-11-9-19-16(18-2)20-13-8-10-21(12-13)15-7-5-4-6-14(15)17;/h4-7,13H,3,8-12H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide?
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide has a molecular weight of 497.22 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111922422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).