1-[2-(2-bromophenoxy)propyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide

C16H27BrIN3O2 — CID 111968582

IUPAC1-[2-(2-bromophenoxy)propyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
SMILESCCOCCCN/C(=N\C)NCC(C)Oc1ccccc1Br.I
InChIInChI=1S/C16H26BrN3O2.HI/c1-4-21-11-7-10-19-16(18-3)20-12-13(2)22-15-9-6-5-8-14(15)17;/h5-6,8-9,13H,4,7,10-12H2,1-3H3,(H2,18,19,20);1H
InChIKeyKTVKZDKFGQSBRA-UHFFFAOYSA-N
MW500.22 g/mol
LogP3.43
Rot. Bonds9

About 1-[2-(2-bromophenoxy)propyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide

1-[2-(2-bromophenoxy)propyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide (PubChem CID 111968582) has the molecular formula C16H27BrIN3O2 and a molecular weight of 500.22 g/mol. Its IUPAC name is 1-[2-(2-bromophenoxy)propyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-bromophenoxy)propyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
PubChem CID111968582
Molecular FormulaC16H27BrIN3O2
Molecular Weight500.22 g/mol
Exact Mass499.03
IUPAC Name1-[2-(2-bromophenoxy)propyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
SMILESCCOCCCN/C(=N\C)NCC(C)Oc1ccccc1Br.I
InChIInChI=1S/C16H26BrN3O2.HI/c1-4-21-11-7-10-19-16(18-3)20-12-13(2)22-15-9-6-5-8-14(15)17;/h5-6,8-9,13H,4,7,10-12H2,1-3H3,(H2,18,19,20);1H
InChIKeyKTVKZDKFGQSBRA-UHFFFAOYSA-N
XLogP3.43
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.22
LogP ≤ 53.43
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

N-[2-[[N-[2-(2-bromophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111998020
1-[2-(2-bromophenoxy)propyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111968882
1-[2-(2-bromophenoxy)propyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111968318
1-(4-ethoxybutyl)-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111678445
1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111503624
1-[2-(2-bromophenoxy)propyl]-3-[2-(diethylsulfamoyl)ethyl]-2-methylguanidine
CID 111997639
1-(3-ethoxypropyl)-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine
CID 111224675
1-[2-(2-methoxyphenoxy)propyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 111494446
1-[2-(2-fluorophenoxy)propyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 111494721
1-[2-(4-chlorophenoxy)propyl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111680602
1-[2-(2-chlorophenoxy)propyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111499754
1-butyl-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine
CID 111502965

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-bromophenoxy)propyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(2-bromophenoxy)propyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide (CID 111968582) is 1-[2-(2-bromophenoxy)propyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-bromophenoxy)propyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-bromophenoxy)propyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide is CCOCCCN/C(=N\C)NCC(C)Oc1ccccc1Br.I.
What is the InChIKey of 1-[2-(2-bromophenoxy)propyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide?
The InChIKey is KTVKZDKFGQSBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrN3O2.HI/c1-4-21-11-7-10-19-16(18-3)20-12-13(2)22-15-9-6-5-8-14(15)17;/h5-6,8-9,13H,4,7,10-12H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-(2-bromophenoxy)propyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide?
1-[2-(2-bromophenoxy)propyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide has a molecular weight of 500.22 g/mol, XLogP of 3.43, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-bromophenoxy)propyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111968582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).