2-[(5-bromo-2-methoxyphenyl)methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide

C14H21BrIN3O — CID 110988569

IUPAC2-[(5-bromo-2-methoxyphenyl)methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(Br)ccc1OC)NC1CC1.I
InChIInChI=1S/C14H20BrN3O.HI/c1-3-16-14(18-12-5-6-12)17-9-10-8-11(15)4-7-13(10)19-2;/h4,7-8,12H,3,5-6,9H2,1-2H3,(H2,16,17,18);1H
InChIKeyQTVPIMIUQUATEW-UHFFFAOYSA-N
MW454.15 g/mol
LogP3.29
Rot. Bonds5

About 2-[(5-bromo-2-methoxyphenyl)methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide

2-[(5-bromo-2-methoxyphenyl)methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide (PubChem CID 110988569) has the molecular formula C14H21BrIN3O and a molecular weight of 454.15 g/mol. Its IUPAC name is 2-[(5-bromo-2-methoxyphenyl)methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(5-bromo-2-methoxyphenyl)methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide
PubChem CID110988569
Molecular FormulaC14H21BrIN3O
Molecular Weight454.15 g/mol
Exact Mass452.99
IUPAC Name2-[(5-bromo-2-methoxyphenyl)methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(Br)ccc1OC)NC1CC1.I
InChIInChI=1S/C14H20BrN3O.HI/c1-3-16-14(18-12-5-6-12)17-9-10-8-11(15)4-7-13(10)19-2;/h4,7-8,12H,3,5-6,9H2,1-2H3,(H2,16,17,18);1H
InChIKeyQTVPIMIUQUATEW-UHFFFAOYSA-N
XLogP3.29
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.15
LogP ≤ 53.29
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-[(5-bromo-2-methoxyphenyl)methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111189583
2-[(5-bromo-2-methoxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110940871
2-[(5-bromo-2-methoxyphenyl)methyl]-1-tert-butyl-3-ethylguanidine
CID 110965724
1-[(5-bromo-2-methoxyphenyl)methyl]-3-cyclopropyl-2-methylguanidine;hydroiodide
CID 110934926
1-ethyl-3-(4-hydroxycyclohexyl)-2-[(2-methoxyphenyl)methyl]guanidine
CID 111189862
1-cyclopentyl-3-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 110989872
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111190151
1-cyclopentyl-3-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide
CID 110991558
1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111529862
2-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide
CID 111963778
1-cyclopropyl-2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 110988261
2-[(2-bromo-5-fluorophenyl)methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111189999

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-methoxyphenyl)methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-[(5-bromo-2-methoxyphenyl)methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide (CID 110988569) is 2-[(5-bromo-2-methoxyphenyl)methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-[(5-bromo-2-methoxyphenyl)methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-[(5-bromo-2-methoxyphenyl)methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1cc(Br)ccc1OC)NC1CC1.I.
What is the InChIKey of 2-[(5-bromo-2-methoxyphenyl)methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide?
The InChIKey is QTVPIMIUQUATEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O.HI/c1-3-16-14(18-12-5-6-12)17-9-10-8-11(15)4-7-13(10)19-2;/h4,7-8,12H,3,5-6,9H2,1-2H3,(H2,16,17,18);1H.
What are the key properties of 2-[(5-bromo-2-methoxyphenyl)methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide?
2-[(5-bromo-2-methoxyphenyl)methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide has a molecular weight of 454.15 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-methoxyphenyl)methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 110988569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).