1-(3-butoxypropyl)-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide

C16H30IN3OS — CID 111794458

IUPAC1-(3-butoxypropyl)-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
SMILESCCCCOCCCN/C(=N\C)NCC(C)c1cccs1.I
InChIInChI=1S/C16H29N3OS.HI/c1-4-5-10-20-11-7-9-18-16(17-3)19-13-14(2)15-8-6-12-21-15;/h6,8,12,14H,4-5,7,9-11,13H2,1-3H3,(H2,17,18,19);1H
InChIKeyXVHBIEKYEZMOHF-UHFFFAOYSA-N
MW439.41 g/mol
LogP3.84
Rot. Bonds10

About 1-(3-butoxypropyl)-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide

1-(3-butoxypropyl)-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide (PubChem CID 111794458) has the molecular formula C16H30IN3OS and a molecular weight of 439.41 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-butoxypropyl)-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
PubChem CID111794458
Molecular FormulaC16H30IN3OS
Molecular Weight439.41 g/mol
Exact Mass439.12
IUPAC Name1-(3-butoxypropyl)-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
SMILESCCCCOCCCN/C(=N\C)NCC(C)c1cccs1.I
InChIInChI=1S/C16H29N3OS.HI/c1-4-5-10-20-11-7-9-18-16(17-3)19-13-14(2)15-8-6-12-21-15;/h6,8,12,14H,4-5,7,9-11,13H2,1-3H3,(H2,17,18,19);1H
InChIKeyXVHBIEKYEZMOHF-UHFFFAOYSA-N
XLogP3.84
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.41
LogP ≤ 53.84
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-butoxypropyl)-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111239504
2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111798001
1-(2-butoxyethyl)-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111702990
1-(2-ethylbutyl)-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111987696
2-methyl-1-(3-phenylpropyl)-3-(2-thiophen-2-ylpropyl)guanidine
CID 111793503
1-(2-butoxyethyl)-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284104
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111792794
1-(3-butoxypropyl)-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111582716
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine
CID 111794615
2-methyl-1-(2-piperidin-1-ylethyl)-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111798457
1-butyl-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703317
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012725

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-(3-butoxypropyl)-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide (CID 111794458) is 1-(3-butoxypropyl)-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(3-butoxypropyl)-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-(3-butoxypropyl)-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide is CCCCOCCCN/C(=N\C)NCC(C)c1cccs1.I.
What is the InChIKey of 1-(3-butoxypropyl)-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The InChIKey is XVHBIEKYEZMOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3OS.HI/c1-4-5-10-20-11-7-9-18-16(17-3)19-13-14(2)15-8-6-12-21-15;/h6,8,12,14H,4-5,7,9-11,13H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 1-(3-butoxypropyl)-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide?
1-(3-butoxypropyl)-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide has a molecular weight of 439.41 g/mol, XLogP of 3.84, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111794458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).