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

C19H25BrIN5 — CID 110968023

IUPAC1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1ccccn1)NCC1CCN(c2cccc(Br)c2)C1.I
InChIInChI=1S/C19H24BrN5.HI/c1-21-19(24-13-17-6-2-3-9-22-17)23-12-15-8-10-25(14-15)18-7-4-5-16(20)11-18;/h2-7,9,11,15H,8,10,12-14H2,1H3,(H2,21,23,24);1H
InChIKeyFTZWZMSWCHHPDX-UHFFFAOYSA-N
MW530.25 g/mol
LogP3.65
Rot. Bonds5

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

1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide (PubChem CID 110968023) has the molecular formula C19H25BrIN5 and a molecular weight of 530.25 g/mol. Its IUPAC name is 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
PubChem CID110968023
Molecular FormulaC19H25BrIN5
Molecular Weight530.25 g/mol
Exact Mass529.03
IUPAC Name1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1ccccn1)NCC1CCN(c2cccc(Br)c2)C1.I
InChIInChI=1S/C19H24BrN5.HI/c1-21-19(24-13-17-6-2-3-9-22-17)23-12-15-8-10-25(14-15)18-7-4-5-16(20)11-18;/h2-7,9,11,15H,8,10,12-14H2,1H3,(H2,21,23,24);1H
InChIKeyFTZWZMSWCHHPDX-UHFFFAOYSA-N
XLogP3.65
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.25
LogP ≤ 53.65
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-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111265243
1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-propylguanidine
CID 111226302
1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111192134
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-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111962038
1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine
CID 119150991
1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192751
2-methyl-1-[(1-propylpyrrolidin-3-yl)methyl]-3-(pyridin-2-ylmethyl)guanidine
CID 110968006
1-benzyl-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 110954016
N-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111210568
1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 111770792
1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111522495

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide (CID 110968023) is 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide is C/N=C(\NCc1ccccn1)NCC1CCN(c2cccc(Br)c2)C1.I.
What is the InChIKey of 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is FTZWZMSWCHHPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrN5.HI/c1-21-19(24-13-17-6-2-3-9-22-17)23-12-15-8-10-25(14-15)18-7-4-5-16(20)11-18;/h2-7,9,11,15H,8,10,12-14H2,1H3,(H2,21,23,24);1H.
What are the key properties of 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 530.25 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 110968023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).