1-[4-(diethylamino)butyl]-3-ethyl-2-(2-ethylbutyl)guanidine;hydroiodide

C17H39IN4 — CID 111891560

IUPAC1-[4-(diethylamino)butyl]-3-ethyl-2-(2-ethylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(CC)CC)NCCCCN(CC)CC.I
InChIInChI=1S/C17H38N4.HI/c1-6-16(7-2)15-20-17(18-8-3)19-13-11-12-14-21(9-4)10-5;/h16H,6-15H2,1-5H3,(H2,18,19,20);1H
InChIKeyHPXGFBVFPBXDCJ-UHFFFAOYSA-N
MW426.43 g/mol
LogP3.72
Rot. Bonds12

About 1-[4-(diethylamino)butyl]-3-ethyl-2-(2-ethylbutyl)guanidine;hydroiodide

1-[4-(diethylamino)butyl]-3-ethyl-2-(2-ethylbutyl)guanidine;hydroiodide (PubChem CID 111891560) has the molecular formula C17H39IN4 and a molecular weight of 426.43 g/mol. Its IUPAC name is 1-[4-(diethylamino)butyl]-3-ethyl-2-(2-ethylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[4-(diethylamino)butyl]-3-ethyl-2-(2-ethylbutyl)guanidine;hydroiodide
PubChem CID111891560
Molecular FormulaC17H39IN4
Molecular Weight426.43 g/mol
Exact Mass426.22
IUPAC Name1-[4-(diethylamino)butyl]-3-ethyl-2-(2-ethylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(CC)CC)NCCCCN(CC)CC.I
InChIInChI=1S/C17H38N4.HI/c1-6-16(7-2)15-20-17(18-8-3)19-13-11-12-14-21(9-4)10-5;/h16H,6-15H2,1-5H3,(H2,18,19,20);1H
InChIKeyHPXGFBVFPBXDCJ-UHFFFAOYSA-N
XLogP3.72
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 53.72
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-ethyl-2-(2-ethylbutyl)-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111987490
1-ethyl-2-(2-ethylbutyl)-3-propylguanidine;hydroiodide
CID 111778482
1-ethyl-2-(2-ethylbutyl)-3-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine
CID 111891293
1-[2-(diethylamino)ethyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111180876
1-[4-(diethylamino)butyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine
CID 109410739
1-(4-ethoxybutyl)-3-ethyl-2-(2-ethylbutyl)guanidine
CID 111891337
1-[4-(diethylamino)butyl]-3-(2-ethylbutyl)-2-methylguanidine
CID 111890669
1-ethyl-2-(2-ethylbutyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111890994
1-[4-(diethylamino)butyl]-3-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111326545
N-[2-[[N-ethyl-N'-(2-ethylbutyl)carbamimidoyl]amino]ethyl]acetamide
CID 111890753
N-tert-butyl-2-[[[4-(diethylamino)butylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 111385375
1-amino-3-[3-(diethylamino)propyl]-2-(2-methylpropyl)guanidine
CID 104883067

Frequently Asked Questions

What is the IUPAC name of 1-[4-(diethylamino)butyl]-3-ethyl-2-(2-ethylbutyl)guanidine;hydroiodide?
The IUPAC name of 1-[4-(diethylamino)butyl]-3-ethyl-2-(2-ethylbutyl)guanidine;hydroiodide (CID 111891560) is 1-[4-(diethylamino)butyl]-3-ethyl-2-(2-ethylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[4-(diethylamino)butyl]-3-ethyl-2-(2-ethylbutyl)guanidine;hydroiodide?
The canonical SMILES for 1-[4-(diethylamino)butyl]-3-ethyl-2-(2-ethylbutyl)guanidine;hydroiodide is CCN/C(=N\CC(CC)CC)NCCCCN(CC)CC.I.
What is the InChIKey of 1-[4-(diethylamino)butyl]-3-ethyl-2-(2-ethylbutyl)guanidine;hydroiodide?
The InChIKey is HPXGFBVFPBXDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H38N4.HI/c1-6-16(7-2)15-20-17(18-8-3)19-13-11-12-14-21(9-4)10-5;/h16H,6-15H2,1-5H3,(H2,18,19,20);1H.
What are the key properties of 1-[4-(diethylamino)butyl]-3-ethyl-2-(2-ethylbutyl)guanidine;hydroiodide?
1-[4-(diethylamino)butyl]-3-ethyl-2-(2-ethylbutyl)guanidine;hydroiodide has a molecular weight of 426.43 g/mol, XLogP of 3.72, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(diethylamino)butyl]-3-ethyl-2-(2-ethylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111891560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).