1-[(3-bromo-4-methoxyphenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide

C14H23BrIN3O2 — CID 110975390

IUPAC1-[(3-bromo-4-methoxyphenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCOC)NCc1ccc(OC)c(Br)c1.I
InChIInChI=1S/C14H22BrN3O2.HI/c1-16-14(17-7-4-8-19-2)18-10-11-5-6-13(20-3)12(15)9-11;/h5-6,9H,4,7-8,10H2,1-3H3,(H2,16,17,18);1H
InChIKeyJNBYNFAAAUXCLC-UHFFFAOYSA-N
MW472.17 g/mol
LogP2.78
Rot. Bonds7

About 1-[(3-bromo-4-methoxyphenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide

1-[(3-bromo-4-methoxyphenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide (PubChem CID 110975390) has the molecular formula C14H23BrIN3O2 and a molecular weight of 472.17 g/mol. Its IUPAC name is 1-[(3-bromo-4-methoxyphenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-bromo-4-methoxyphenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
PubChem CID110975390
Molecular FormulaC14H23BrIN3O2
Molecular Weight472.17 g/mol
Exact Mass471.00
IUPAC Name1-[(3-bromo-4-methoxyphenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCOC)NCc1ccc(OC)c(Br)c1.I
InChIInChI=1S/C14H22BrN3O2.HI/c1-16-14(17-7-4-8-19-2)18-10-11-5-6-13(20-3)12(15)9-11;/h5-6,9H,4,7-8,10H2,1-3H3,(H2,16,17,18);1H
InChIKeyJNBYNFAAAUXCLC-UHFFFAOYSA-N
XLogP2.78
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.17
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111402619
1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111346312
tert-butyl N-[3-[[N-[(3-bromo-4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111887304
1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111971463
1-[(3-bromo-4-methoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111170919
1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111180420
1-[(3-bromo-4-methoxyphenyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
CID 111400345
1-[(3-bromo-4-methoxyphenyl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111216456
1-[(3-bromo-4-methoxyphenyl)methyl]-3-tert-butyl-2-methylguanidine;hydroiodide
CID 110966139
tert-butyl N-[2-[[N-[(3-bromo-4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111885263
1-[(3-bromo-4-methoxyphenyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111363148
1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-propan-2-ylguanidine
CID 111126552

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide (CID 110975390) is 1-[(3-bromo-4-methoxyphenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(3-bromo-4-methoxyphenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(3-bromo-4-methoxyphenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide is C/N=C(\NCCCOC)NCc1ccc(OC)c(Br)c1.I.
What is the InChIKey of 1-[(3-bromo-4-methoxyphenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide?
The InChIKey is JNBYNFAAAUXCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3O2.HI/c1-16-14(17-7-4-8-19-2)18-10-11-5-6-13(20-3)12(15)9-11;/h5-6,9H,4,7-8,10H2,1-3H3,(H2,16,17,18);1H.
What are the key properties of 1-[(3-bromo-4-methoxyphenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide?
1-[(3-bromo-4-methoxyphenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide has a molecular weight of 472.17 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-methoxyphenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 110975390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).