1-[2-(4-bromophenoxy)ethyl]-3-cyclopentyl-2-methylguanidine;hydroiodide

C15H23BrIN3O — CID 110990870

IUPAC1-[2-(4-bromophenoxy)ethyl]-3-cyclopentyl-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCOc1ccc(Br)cc1)NC1CCCC1.I
InChIInChI=1S/C15H22BrN3O.HI/c1-17-15(19-13-4-2-3-5-13)18-10-11-20-14-8-6-12(16)7-9-14;/h6-9,13H,2-5,10-11H2,1H3,(H2,17,18,19);1H
InChIKeySQFYVDMMGFFWFP-UHFFFAOYSA-N
MW468.18 g/mol
LogP3.55
Rot. Bonds5

About 1-[2-(4-bromophenoxy)ethyl]-3-cyclopentyl-2-methylguanidine;hydroiodide

1-[2-(4-bromophenoxy)ethyl]-3-cyclopentyl-2-methylguanidine;hydroiodide (PubChem CID 110990870) has the molecular formula C15H23BrIN3O and a molecular weight of 468.18 g/mol. Its IUPAC name is 1-[2-(4-bromophenoxy)ethyl]-3-cyclopentyl-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-bromophenoxy)ethyl]-3-cyclopentyl-2-methylguanidine;hydroiodide
PubChem CID110990870
Molecular FormulaC15H23BrIN3O
Molecular Weight468.18 g/mol
Exact Mass467.01
IUPAC Name1-[2-(4-bromophenoxy)ethyl]-3-cyclopentyl-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCOc1ccc(Br)cc1)NC1CCCC1.I
InChIInChI=1S/C15H22BrN3O.HI/c1-17-15(19-13-4-2-3-5-13)18-10-11-20-14-8-6-12(16)7-9-14;/h6-9,13H,2-5,10-11H2,1H3,(H2,17,18,19);1H
InChIKeySQFYVDMMGFFWFP-UHFFFAOYSA-N
XLogP3.55
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.18
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-cyclopentyl-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine
CID 110991331
1-cyclopropyl-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 110933580
1-[2-(4-bromophenoxy)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111018125
1-cyclopropyl-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 75532438
1-cyclopentyl-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 110990204
4-bromo-N-[2-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide
CID 110959290
1-[2-(4-bromophenoxy)ethyl]-3-cyclohexylurea
CID 47467269
1-cyclopentyl-3-[2-(2,6-dimethylphenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 110990672
1-[2-(6-bromonaphthalen-2-yl)oxyethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111140956
1-[2-(4-bromophenoxy)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine
CID 111894661
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317455
1-(1-cyclopentylpyrrolidin-3-yl)-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111918550

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenoxy)ethyl]-3-cyclopentyl-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(4-bromophenoxy)ethyl]-3-cyclopentyl-2-methylguanidine;hydroiodide (CID 110990870) is 1-[2-(4-bromophenoxy)ethyl]-3-cyclopentyl-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-bromophenoxy)ethyl]-3-cyclopentyl-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-bromophenoxy)ethyl]-3-cyclopentyl-2-methylguanidine;hydroiodide is C/N=C(\NCCOc1ccc(Br)cc1)NC1CCCC1.I.
What is the InChIKey of 1-[2-(4-bromophenoxy)ethyl]-3-cyclopentyl-2-methylguanidine;hydroiodide?
The InChIKey is SQFYVDMMGFFWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3O.HI/c1-17-15(19-13-4-2-3-5-13)18-10-11-20-14-8-6-12(16)7-9-14;/h6-9,13H,2-5,10-11H2,1H3,(H2,17,18,19);1H.
What are the key properties of 1-[2-(4-bromophenoxy)ethyl]-3-cyclopentyl-2-methylguanidine;hydroiodide?
1-[2-(4-bromophenoxy)ethyl]-3-cyclopentyl-2-methylguanidine;hydroiodide has a molecular weight of 468.18 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenoxy)ethyl]-3-cyclopentyl-2-methylguanidine;hydroiodide is sourced from PubChem (CID 110990870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).