1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide

C17H26BrIN4O — CID 111922528

IUPAC1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCC1CCCO1)NC1CCN(c2ccccc2Br)C1.I
InChIInChI=1S/C17H25BrN4O.HI/c1-19-17(20-11-14-5-4-10-23-14)21-13-8-9-22(12-13)16-7-3-2-6-15(16)18;/h2-3,6-7,13-14H,4-5,8-12H2,1H3,(H2,19,20,21);1H
InChIKeyAKGNAGNLAAMWIJ-UHFFFAOYSA-N
MW509.23 g/mol
LogP2.99
Rot. Bonds4

About 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide

1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111922528) has the molecular formula C17H26BrIN4O and a molecular weight of 509.23 g/mol. Its IUPAC name is 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
PubChem CID111922528
Molecular FormulaC17H26BrIN4O
Molecular Weight509.23 g/mol
Exact Mass508.03
IUPAC Name1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCC1CCCO1)NC1CCN(c2ccccc2Br)C1.I
InChIInChI=1S/C17H25BrN4O.HI/c1-19-17(20-11-14-5-4-10-23-14)21-13-8-9-22(12-13)16-7-3-2-6-15(16)18;/h2-3,6-7,13-14H,4-5,8-12H2,1H3,(H2,19,20,21);1H
InChIKeyAKGNAGNLAAMWIJ-UHFFFAOYSA-N
XLogP2.99
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.23
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111921837
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111922258
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-[(2-hydroxycyclopentyl)methyl]-2-methylguanidine
CID 119155451
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111920868
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-[2-(dimethylamino)-2-methylpropyl]-2-methylguanidine
CID 111922525
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine
CID 111922697
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111922422
2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylacetamide
CID 119150786
2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide
CID 111922581
1-[1-(4-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111917648
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 111922527
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine
CID 111922649

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (CID 111922528) is 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is C/N=C(\NCC1CCCO1)NC1CCN(c2ccccc2Br)C1.I.
What is the InChIKey of 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is AKGNAGNLAAMWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN4O.HI/c1-19-17(20-11-14-5-4-10-23-14)21-13-8-9-22(12-13)16-7-3-2-6-15(16)18;/h2-3,6-7,13-14H,4-5,8-12H2,1H3,(H2,19,20,21);1H.
What are the key properties of 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 509.23 g/mol, XLogP of 2.99, 4 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]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111922528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).