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

C17H26BrIN4 — CID 111962038

IUPAC1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
SMILESC/N=C(\NCC1CCN(c2cccc(Br)c2)C1)NC1CC1C.I
InChIInChI=1S/C17H25BrN4.HI/c1-12-8-16(12)21-17(19-2)20-10-13-6-7-22(11-13)15-5-3-4-14(18)9-15;/h3-5,9,12-13,16H,6-8,10-11H2,1-2H3,(H2,19,20,21);1H
InChIKeyQBLWVXIUBOWKHE-UHFFFAOYSA-N
MW493.23 g/mol
LogP3.47
Rot. Bonds4

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

1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide (PubChem CID 111962038) has the molecular formula C17H26BrIN4 and a molecular weight of 493.23 g/mol. Its IUPAC name is 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
PubChem CID111962038
Molecular FormulaC17H26BrIN4
Molecular Weight493.23 g/mol
Exact Mass492.04
IUPAC Name1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
SMILESC/N=C(\NCC1CCN(c2cccc(Br)c2)C1)NC1CC1C.I
InChIInChI=1S/C17H25BrN4.HI/c1-12-8-16(12)21-17(19-2)20-10-13-6-7-22(11-13)15-5-3-4-14(18)9-15;/h3-5,9,12-13,16H,6-8,10-11H2,1-2H3,(H2,19,20,21);1H
InChIKeyQBLWVXIUBOWKHE-UHFFFAOYSA-N
XLogP3.47
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.23
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-propylguanidine
CID 111226302
1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110977293
1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine
CID 119150991
N-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111210568
1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968023
1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111265243
1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111181128
1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide
CID 110992840
1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine
CID 111652372
1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-cyclopentyl-2-methylguanidine
CID 110992841
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 109463340
1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine
CID 111259381

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide?
The IUPAC name of 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide (CID 111962038) is 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide is C/N=C(\NCC1CCN(c2cccc(Br)c2)C1)NC1CC1C.I.
What is the InChIKey of 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide?
The InChIKey is QBLWVXIUBOWKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN4.HI/c1-12-8-16(12)21-17(19-2)20-10-13-6-7-22(11-13)15-5-3-4-14(18)9-15;/h3-5,9,12-13,16H,6-8,10-11H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide?
1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide has a molecular weight of 493.23 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide is sourced from PubChem (CID 111962038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).