2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide

C16H23BrIN3 — CID 111572766

IUPAC2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2cccc(Br)c2)CC1)NC1CC1.I
InChIInChI=1S/C16H22BrN3.HI/c1-2-18-15(20-14-6-7-14)19-11-16(8-9-16)12-4-3-5-13(17)10-12;/h3-5,10,14H,2,6-9,11H2,1H3,(H2,18,19,20);1H
InChIKeyGXONAHJUIBUBAV-UHFFFAOYSA-N
MW464.19 g/mol
LogP3.82
Rot. Bonds5

About 2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide

2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide (PubChem CID 111572766) has the molecular formula C16H23BrIN3 and a molecular weight of 464.19 g/mol. Its IUPAC name is 2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide
PubChem CID111572766
Molecular FormulaC16H23BrIN3
Molecular Weight464.19 g/mol
Exact Mass463.01
IUPAC Name2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2cccc(Br)c2)CC1)NC1CC1.I
InChIInChI=1S/C16H22BrN3.HI/c1-2-18-15(20-14-6-7-14)19-11-16(8-9-16)12-4-3-5-13(17)10-12;/h3-5,10,14H,2,6-9,11H2,1H3,(H2,18,19,20);1H
InChIKeyGXONAHJUIBUBAV-UHFFFAOYSA-N
XLogP3.82
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.19
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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

N-[2-[[N'-[[1-(3-bromophenyl)cyclopropyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111572637
2-[[[[1-(3-bromophenyl)cyclopropyl]methylamino]-(ethylamino)methylidene]amino]-N-cyclopropylacetamide
CID 111572757
2-[[1-(4-bromophenyl)cyclobutyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111189743
2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111572762
2-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-ethyl-1,1-dimethylguanidine;hydroiodide
CID 111572858
1-cyclopropyl-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 110989153
2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111774898
2-[[1-(4-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111190183
2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-cyclopentyl-3-ethylguanidine;hydroiodide
CID 110991868
N-[2-[[N'-[[1-(3-bromophenyl)cyclopropyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111572624
2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(2-pyridin-3-ylethyl)guanidine
CID 111572863
2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine
CID 111572629

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide (CID 111572766) is 2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide is CCN/C(=N\CC1(c2cccc(Br)c2)CC1)NC1CC1.I.
What is the InChIKey of 2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide?
The InChIKey is GXONAHJUIBUBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3.HI/c1-2-18-15(20-14-6-7-14)19-11-16(8-9-16)12-4-3-5-13(17)10-12;/h3-5,10,14H,2,6-9,11H2,1H3,(H2,18,19,20);1H.
What are the key properties of 2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide?
2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide has a molecular weight of 464.19 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111572766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).