2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-cyclopentyl-3-ethylguanidine;hydroiodide

C19H30BrIN4 — CID 110992842

IUPAC2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-cyclopentyl-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC1CCN(c2ccc(Br)cc2)C1)NC1CCCC1.I
InChIInChI=1S/C19H29BrN4.HI/c1-2-21-19(23-17-5-3-4-6-17)22-13-15-11-12-24(14-15)18-9-7-16(20)8-10-18;/h7-10,15,17H,2-6,11-14H2,1H3,(H2,21,22,23);1H
InChIKeyUBLXCTWWGNNTJV-UHFFFAOYSA-N
MW521.29 g/mol
LogP4.39
Rot. Bonds5

About 2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-cyclopentyl-3-ethylguanidine;hydroiodide

2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-cyclopentyl-3-ethylguanidine;hydroiodide (PubChem CID 110992842) has the molecular formula C19H30BrIN4 and a molecular weight of 521.29 g/mol. Its IUPAC name is 2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-cyclopentyl-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-cyclopentyl-3-ethylguanidine;hydroiodide
PubChem CID110992842
Molecular FormulaC19H30BrIN4
Molecular Weight521.29 g/mol
Exact Mass520.07
IUPAC Name2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-cyclopentyl-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC1CCN(c2ccc(Br)cc2)C1)NC1CCCC1.I
InChIInChI=1S/C19H29BrN4.HI/c1-2-21-19(23-17-5-3-4-6-17)22-13-15-11-12-24(14-15)18-9-7-16(20)8-10-18;/h7-10,15,17H,2-6,11-14H2,1H3,(H2,21,22,23);1H
InChIKeyUBLXCTWWGNNTJV-UHFFFAOYSA-N
XLogP4.39
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.29
LogP ≤ 54.39
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

2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide
CID 110989532
2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1,3-diethylguanidine;hydroiodide
CID 110926516
2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1,3-diethylguanidine
CID 110926517
1-cyclopentyl-3-ethyl-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 110991739
2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111140512
1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 119150551
2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111190491
1-ethyl-3-(4-hydroxycyclohexyl)-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111189904
1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide
CID 110992840
N-[2-[[N'-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927009
1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-cyclopentyl-2-methylguanidine
CID 110992841
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111924048

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-cyclopentyl-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-cyclopentyl-3-ethylguanidine;hydroiodide (CID 110992842) is 2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-cyclopentyl-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-cyclopentyl-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-cyclopentyl-3-ethylguanidine;hydroiodide is CCN/C(=N\CC1CCN(c2ccc(Br)cc2)C1)NC1CCCC1.I.
What is the InChIKey of 2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-cyclopentyl-3-ethylguanidine;hydroiodide?
The InChIKey is UBLXCTWWGNNTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BrN4.HI/c1-2-21-19(23-17-5-3-4-6-17)22-13-15-11-12-24(14-15)18-9-7-16(20)8-10-18;/h7-10,15,17H,2-6,11-14H2,1H3,(H2,21,22,23);1H.
What are the key properties of 2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-cyclopentyl-3-ethylguanidine;hydroiodide?
2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-cyclopentyl-3-ethylguanidine;hydroiodide has a molecular weight of 521.29 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-cyclopentyl-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 110992842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).