2-butyl-1-ethyl-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide

C16H28IN3 — CID 111150037

IUPAC2-butyl-1-ethyl-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
SMILESCCCC/N=C(\NCC)NCCc1cccc(C)c1.I
InChIInChI=1S/C16H27N3.HI/c1-4-6-11-18-16(17-5-2)19-12-10-15-9-7-8-14(3)13-15;/h7-9,13H,4-6,10-12H2,1-3H3,(H2,17,18,19);1H
InChIKeyFHRAEVGZVQNZDI-UHFFFAOYSA-N
MW389.33 g/mol
LogP3.51
Rot. Bonds7

About 2-butyl-1-ethyl-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide

2-butyl-1-ethyl-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111150037) has the molecular formula C16H28IN3 and a molecular weight of 389.33 g/mol. Its IUPAC name is 2-butyl-1-ethyl-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-butyl-1-ethyl-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
PubChem CID111150037
Molecular FormulaC16H28IN3
Molecular Weight389.33 g/mol
Exact Mass389.13
IUPAC Name2-butyl-1-ethyl-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
SMILESCCCC/N=C(\NCC)NCCc1cccc(C)c1.I
InChIInChI=1S/C16H27N3.HI/c1-4-6-11-18-16(17-5-2)19-12-10-15-9-7-8-14(3)13-15;/h7-9,13H,4-6,10-12H2,1-3H3,(H2,17,18,19);1H
InChIKeyFHRAEVGZVQNZDI-UHFFFAOYSA-N
XLogP3.51
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.33
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-ethyl-2-[2-(furan-2-yl)ethyl]-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
CID 111353749
1-ethyl-3-[2-(3-methylphenyl)ethyl]-2-(2-methylpropyl)guanidine
CID 111178642
1-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
CID 111652399
2-butyl-1-[2-(3,5-difluorophenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111151283
2-(cyclopropylmethyl)-1-ethyl-3-[2-(3-methylphenyl)ethyl]guanidine
CID 111870615
1-ethyl-3-[2-(3-methylphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111257486
1-tert-butyl-3-ethyl-2-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
CID 110966487
1-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
CID 111532000
1-ethyl-3-[2-(3-methylphenyl)ethyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111941351
N-tert-butyl-2-[[ethylamino-[2-(3-methylphenyl)ethylamino]methylidene]amino]acetamide;hydroiodide
CID 111382924
1-ethyl-3-[2-(3-methylphenyl)ethyl]-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111688727
2-[3-(dimethylamino)propyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine
CID 111396279

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-ethyl-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-butyl-1-ethyl-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide (CID 111150037) is 2-butyl-1-ethyl-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-butyl-1-ethyl-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-butyl-1-ethyl-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide is CCCC/N=C(\NCC)NCCc1cccc(C)c1.I.
What is the InChIKey of 2-butyl-1-ethyl-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is FHRAEVGZVQNZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3.HI/c1-4-6-11-18-16(17-5-2)19-12-10-15-9-7-8-14(3)13-15;/h7-9,13H,4-6,10-12H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 2-butyl-1-ethyl-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide?
2-butyl-1-ethyl-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 389.33 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-ethyl-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111150037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).