2-[3-(dimethylamino)propyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide

C15H35IN4O — CID 111971673

IUPAC2-[3-(dimethylamino)propyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCN(C)C)NCCOCCC(C)C.I
InChIInChI=1S/C15H34N4O.HI/c1-6-16-15(17-9-7-11-19(4)5)18-10-13-20-12-8-14(2)3;/h14H,6-13H2,1-5H3,(H2,16,17,18);1H
InChIKeySJEDVEQORSMSMU-UHFFFAOYSA-N
MW414.38 g/mol
LogP2.17
Rot. Bonds11

About 2-[3-(dimethylamino)propyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide

2-[3-(dimethylamino)propyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide (PubChem CID 111971673) has the molecular formula C15H35IN4O and a molecular weight of 414.38 g/mol. Its IUPAC name is 2-[3-(dimethylamino)propyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-(dimethylamino)propyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
PubChem CID111971673
Molecular FormulaC15H35IN4O
Molecular Weight414.38 g/mol
Exact Mass414.19
IUPAC Name2-[3-(dimethylamino)propyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCN(C)C)NCCOCCC(C)C.I
InChIInChI=1S/C15H34N4O.HI/c1-6-16-15(17-9-7-11-19(4)5)18-10-13-20-12-8-14(2)3;/h14H,6-13H2,1-5H3,(H2,16,17,18);1H
InChIKeySJEDVEQORSMSMU-UHFFFAOYSA-N
XLogP2.17
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.38
LogP ≤ 52.17
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

2-[7-(dimethylamino)heptyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 111970954
2-[4-(diethylamino)butyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111971717
1-ethyl-2-(3-methoxypropyl)-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 110976669
1,3-diethyl-2-[2-(3-methylbutoxy)ethyl]guanidine
CID 110925969
1-(2-ethoxyethyl)-3-ethyl-2-(5-methylhexyl)guanidine;hydroiodide
CID 111580367
2-[7-(dimethylamino)heptyl]-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111895753
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide
CID 111494991
2-[3-(dimethylamino)propyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide
CID 111717913
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine
CID 111494992
1-ethyl-3-[2-(2-methylpropoxy)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine
CID 111402359
1-ethyl-2-(3-methylbutyl)-3-[2-(2-methylpropoxy)ethyl]guanidine
CID 110977933
N-[2-[[N-ethyl-N'-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111970991

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)propyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-[3-(dimethylamino)propyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide (CID 111971673) is 2-[3-(dimethylamino)propyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[3-(dimethylamino)propyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-[3-(dimethylamino)propyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide is CCN/C(=N\CCCN(C)C)NCCOCCC(C)C.I.
What is the InChIKey of 2-[3-(dimethylamino)propyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide?
The InChIKey is SJEDVEQORSMSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H34N4O.HI/c1-6-16-15(17-9-7-11-19(4)5)18-10-13-20-12-8-14(2)3;/h14H,6-13H2,1-5H3,(H2,16,17,18);1H.
What are the key properties of 2-[3-(dimethylamino)propyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide?
2-[3-(dimethylamino)propyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide has a molecular weight of 414.38 g/mol, XLogP of 2.17, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)propyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111971673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).