1-(3-butoxypropyl)-3-ethyl-2-propylguanidine;hydroiodide

C13H30IN3O — CID 111226433

IUPAC1-(3-butoxypropyl)-3-ethyl-2-propylguanidine;hydroiodide
SMILESCCCCOCCCN/C(=N/CCC)NCC.I
InChIInChI=1S/C13H29N3O.HI/c1-4-7-11-17-12-8-10-16-13(14-6-3)15-9-5-2;/h4-12H2,1-3H3,(H2,14,15,16);1H
InChIKeyLDPWQNVVRMQQSG-UHFFFAOYSA-N
MW371.31 g/mol
LogP2.78
Rot. Bonds10

About 1-(3-butoxypropyl)-3-ethyl-2-propylguanidine;hydroiodide

1-(3-butoxypropyl)-3-ethyl-2-propylguanidine;hydroiodide (PubChem CID 111226433) has the molecular formula C13H30IN3O and a molecular weight of 371.31 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-3-ethyl-2-propylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-butoxypropyl)-3-ethyl-2-propylguanidine;hydroiodide
PubChem CID111226433
Molecular FormulaC13H30IN3O
Molecular Weight371.31 g/mol
Exact Mass371.14
IUPAC Name1-(3-butoxypropyl)-3-ethyl-2-propylguanidine;hydroiodide
SMILESCCCCOCCCN/C(=N/CCC)NCC.I
InChIInChI=1S/C13H29N3O.HI/c1-4-7-11-17-12-8-10-16-13(14-6-3)15-9-5-2;/h4-12H2,1-3H3,(H2,14,15,16);1H
InChIKeyLDPWQNVVRMQQSG-UHFFFAOYSA-N
XLogP2.78
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.31
LogP ≤ 52.78
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

1-(3-ethoxypropyl)-3-ethyl-2-propylguanidine
CID 111224259
1-ethyl-2-propyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111226656
1-(3-butoxypropyl)-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111239802
1-(3-butoxypropyl)-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111180120
tert-butyl N-[3-[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111240918
1-(3-butoxypropyl)-3-ethyl-2-(2-methylpropyl)guanidine
CID 111180121
2-(3-ethoxypropyl)-1-ethyl-3-hexylguanidine;hydroiodide
CID 111161864
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide
CID 111494991
2-(3-butoxypropyl)-1-(3-cyclopentyloxypropyl)-3-ethylguanidine
CID 111238739
2-(3-butoxypropyl)-1-tert-butyl-3-ethylguanidine;hydroiodide
CID 110965863
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine
CID 111494992
methyl 5-[[N'-(3-butoxypropyl)-N-ethylcarbamimidoyl]amino]pentanoate
CID 111238713

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-3-ethyl-2-propylguanidine;hydroiodide?
The IUPAC name of 1-(3-butoxypropyl)-3-ethyl-2-propylguanidine;hydroiodide (CID 111226433) is 1-(3-butoxypropyl)-3-ethyl-2-propylguanidine;hydroiodide.
What is the SMILES notation for 1-(3-butoxypropyl)-3-ethyl-2-propylguanidine;hydroiodide?
The canonical SMILES for 1-(3-butoxypropyl)-3-ethyl-2-propylguanidine;hydroiodide is CCCCOCCCN/C(=N/CCC)NCC.I.
What is the InChIKey of 1-(3-butoxypropyl)-3-ethyl-2-propylguanidine;hydroiodide?
The InChIKey is LDPWQNVVRMQQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N3O.HI/c1-4-7-11-17-12-8-10-16-13(14-6-3)15-9-5-2;/h4-12H2,1-3H3,(H2,14,15,16);1H.
What are the key properties of 1-(3-butoxypropyl)-3-ethyl-2-propylguanidine;hydroiodide?
1-(3-butoxypropyl)-3-ethyl-2-propylguanidine;hydroiodide has a molecular weight of 371.31 g/mol, XLogP of 2.78, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-3-ethyl-2-propylguanidine;hydroiodide is sourced from PubChem (CID 111226433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).