1-ethyl-3-[3-(2-methylphenoxy)propyl]-2-propylguanidine;hydroiodide

C16H28IN3O — CID 111782705

IUPAC1-ethyl-3-[3-(2-methylphenoxy)propyl]-2-propylguanidine;hydroiodide
SMILESCCC/N=C(\NCC)NCCCOc1ccccc1C.I
InChIInChI=1S/C16H27N3O.HI/c1-4-11-18-16(17-5-2)19-12-8-13-20-15-10-7-6-9-14(15)3;/h6-7,9-10H,4-5,8,11-13H2,1-3H3,(H2,17,18,19);1H
InChIKeyITPHKCAIPRMZER-UHFFFAOYSA-N
MW405.32 g/mol
LogP3.35
Rot. Bonds8

About 1-ethyl-3-[3-(2-methylphenoxy)propyl]-2-propylguanidine;hydroiodide

1-ethyl-3-[3-(2-methylphenoxy)propyl]-2-propylguanidine;hydroiodide (PubChem CID 111782705) has the molecular formula C16H28IN3O and a molecular weight of 405.32 g/mol. Its IUPAC name is 1-ethyl-3-[3-(2-methylphenoxy)propyl]-2-propylguanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[3-(2-methylphenoxy)propyl]-2-propylguanidine;hydroiodide
PubChem CID111782705
Molecular FormulaC16H28IN3O
Molecular Weight405.32 g/mol
Exact Mass405.13
IUPAC Name1-ethyl-3-[3-(2-methylphenoxy)propyl]-2-propylguanidine;hydroiodide
SMILESCCC/N=C(\NCC)NCCCOc1ccccc1C.I
InChIInChI=1S/C16H27N3O.HI/c1-4-11-18-16(17-5-2)19-12-8-13-20-15-10-7-6-9-14(15)3;/h6-7,9-10H,4-5,8,11-13H2,1-3H3,(H2,17,18,19);1H
InChIKeyITPHKCAIPRMZER-UHFFFAOYSA-N
XLogP3.35
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.32
LogP ≤ 53.35
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

2-(4-ethoxybutyl)-1-ethyl-3-[2-(2-methylphenoxy)ethyl]guanidine
CID 111945973
1-ethyl-2-[3-(2-methylphenoxy)propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111785366
2-[[ethylamino-[3-(2-methylphenoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111785987
1-ethyl-2-(3-hydroxy-3-phenylpropyl)-3-[2-(2-methylphenoxy)ethyl]guanidine
CID 111665070
1-ethyl-2-[2-(2-methylphenoxy)ethyl]-3-prop-2-ynylguanidine
CID 136921987
1-cyclopentyl-3-ethyl-2-[2-(2-methylphenoxy)ethyl]guanidine;hydroiodide
CID 110992728
2-methyl-1-[2-(2-methylphenoxy)ethyl]-3-propylguanidine;hydroiodide
CID 111226233
1-(3-ethoxypropyl)-2-methyl-3-[3-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111782631
1-ethyl-3-[3-(2-methylphenoxy)propyl]urea
CID 108883834
1-ethyl-3-(2-methylcyclopropyl)-2-[2-(2-methylphenoxy)ethyl]guanidine
CID 111963329
1-(3-butoxypropyl)-3-ethyl-2-propylguanidine;hydroiodide
CID 111226433
1-ethyl-2-[2-(2-methylphenoxy)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019928

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(2-methylphenoxy)propyl]-2-propylguanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[3-(2-methylphenoxy)propyl]-2-propylguanidine;hydroiodide (CID 111782705) is 1-ethyl-3-[3-(2-methylphenoxy)propyl]-2-propylguanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[3-(2-methylphenoxy)propyl]-2-propylguanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[3-(2-methylphenoxy)propyl]-2-propylguanidine;hydroiodide is CCC/N=C(\NCC)NCCCOc1ccccc1C.I.
What is the InChIKey of 1-ethyl-3-[3-(2-methylphenoxy)propyl]-2-propylguanidine;hydroiodide?
The InChIKey is ITPHKCAIPRMZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O.HI/c1-4-11-18-16(17-5-2)19-12-8-13-20-15-10-7-6-9-14(15)3;/h6-7,9-10H,4-5,8,11-13H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-3-[3-(2-methylphenoxy)propyl]-2-propylguanidine;hydroiodide?
1-ethyl-3-[3-(2-methylphenoxy)propyl]-2-propylguanidine;hydroiodide has a molecular weight of 405.32 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(2-methylphenoxy)propyl]-2-propylguanidine;hydroiodide is sourced from PubChem (CID 111782705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).