1-butyl-2-[3-(dimethylamino)-2,2-dimethylpropyl]-3-ethylguanidine;hydroiodide

C14H33IN4 — CID 111149385

IUPAC1-butyl-2-[3-(dimethylamino)-2,2-dimethylpropyl]-3-ethylguanidine;hydroiodide
SMILESCCCCN/C(=N/CC(C)(C)CN(C)C)NCC.I
InChIInChI=1S/C14H32N4.HI/c1-7-9-10-16-13(15-8-2)17-11-14(3,4)12-18(5)6;/h7-12H2,1-6H3,(H2,15,16,17);1H
InChIKeyWEBFQDIBXOPLCP-UHFFFAOYSA-N
MW384.35 g/mol
LogP2.55
Rot. Bonds8

About 1-butyl-2-[3-(dimethylamino)-2,2-dimethylpropyl]-3-ethylguanidine;hydroiodide

1-butyl-2-[3-(dimethylamino)-2,2-dimethylpropyl]-3-ethylguanidine;hydroiodide (PubChem CID 111149385) has the molecular formula C14H33IN4 and a molecular weight of 384.35 g/mol. Its IUPAC name is 1-butyl-2-[3-(dimethylamino)-2,2-dimethylpropyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-2-[3-(dimethylamino)-2,2-dimethylpropyl]-3-ethylguanidine;hydroiodide
PubChem CID111149385
Molecular FormulaC14H33IN4
Molecular Weight384.35 g/mol
Exact Mass384.17
IUPAC Name1-butyl-2-[3-(dimethylamino)-2,2-dimethylpropyl]-3-ethylguanidine;hydroiodide
SMILESCCCCN/C(=N/CC(C)(C)CN(C)C)NCC.I
InChIInChI=1S/C14H32N4.HI/c1-7-9-10-16-13(15-8-2)17-11-14(3,4)12-18(5)6;/h7-12H2,1-6H3,(H2,15,16,17);1H
InChIKeyWEBFQDIBXOPLCP-UHFFFAOYSA-N
XLogP2.55
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.35
LogP ≤ 52.55
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

2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide
CID 111894898
2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111611158
2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide
CID 111410324
2-[2-(dimethylamino)-2-methylpropyl]-1-ethyl-3-hexylguanidine
CID 111161073
2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111256298
2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111354755
1-butyl-2-[3-(dimethylamino)propyl]-3-ethylguanidine
CID 111150960
1-cyclohexyl-2-[3-(dimethylamino)-2,2-dimethylpropyl]-3-ethylguanidine
CID 110958151
2-[[butylamino(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111150712
1-[3-(dimethylamino)propyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine
CID 111608209
2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111658267
tert-butyl N-[1-[[butylamino(ethylamino)methylidene]amino]-2-methylpropan-2-yl]carbamate;hydroiodide
CID 111772583

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[3-(dimethylamino)-2,2-dimethylpropyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-butyl-2-[3-(dimethylamino)-2,2-dimethylpropyl]-3-ethylguanidine;hydroiodide (CID 111149385) is 1-butyl-2-[3-(dimethylamino)-2,2-dimethylpropyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-butyl-2-[3-(dimethylamino)-2,2-dimethylpropyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-butyl-2-[3-(dimethylamino)-2,2-dimethylpropyl]-3-ethylguanidine;hydroiodide is CCCCN/C(=N/CC(C)(C)CN(C)C)NCC.I.
What is the InChIKey of 1-butyl-2-[3-(dimethylamino)-2,2-dimethylpropyl]-3-ethylguanidine;hydroiodide?
The InChIKey is WEBFQDIBXOPLCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H32N4.HI/c1-7-9-10-16-13(15-8-2)17-11-14(3,4)12-18(5)6;/h7-12H2,1-6H3,(H2,15,16,17);1H.
What are the key properties of 1-butyl-2-[3-(dimethylamino)-2,2-dimethylpropyl]-3-ethylguanidine;hydroiodide?
1-butyl-2-[3-(dimethylamino)-2,2-dimethylpropyl]-3-ethylguanidine;hydroiodide has a molecular weight of 384.35 g/mol, XLogP of 2.55, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[3-(dimethylamino)-2,2-dimethylpropyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111149385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).