1-[4-(diethylamino)butyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide

C13H29IN4 — CID 111060026

IUPAC1-[4-(diethylamino)butyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
SMILESC=C(C)C/N=C(\N)NCCCCN(CC)CC.I
InChIInChI=1S/C13H28N4.HI/c1-5-17(6-2)10-8-7-9-15-13(14)16-11-12(3)4;/h3,5-11H2,1-2,4H3,(H3,14,15,16);1H
InChIKeyCNVINWBJKVUDRK-UHFFFAOYSA-N
MW368.31 g/mol
LogP2.21
Rot. Bonds9

About 1-[4-(diethylamino)butyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide

1-[4-(diethylamino)butyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide (PubChem CID 111060026) has the molecular formula C13H29IN4 and a molecular weight of 368.31 g/mol. Its IUPAC name is 1-[4-(diethylamino)butyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[4-(diethylamino)butyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
PubChem CID111060026
Molecular FormulaC13H29IN4
Molecular Weight368.31 g/mol
Exact Mass368.14
IUPAC Name1-[4-(diethylamino)butyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
SMILESC=C(C)C/N=C(\N)NCCCCN(CC)CC.I
InChIInChI=1S/C13H28N4.HI/c1-5-17(6-2)10-8-7-9-15-13(14)16-11-12(3)4;/h3,5-11H2,1-2,4H3,(H3,14,15,16);1H
InChIKeyCNVINWBJKVUDRK-UHFFFAOYSA-N
XLogP2.21
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.31
LogP ≤ 52.21
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(5-Aminopentyl)-3-(3-methylbut-2-enyl)guanidine
CID 9990774
Guanidine, N-(4-aminobutyl)-N'-(3-methyl-2-buten-1-yl)-
CID 10081459
1-(4-Carbamimidamidobutyl)-3-(3-methylbut-2-en-1-yl)guanidine
CID 44221328
1-[3-[(3-Aminopropyl)amino]propyl]-3-(3-methylbut-2-en-1-yl)guanidine
CID 44222464
N,N'''-butane-1,4-diylbis[3-(3-methylbut-2-en-1-yl)guanidine]
CID 45266946
N-(4-Aminobutyl)-N-(3-methyl-2-buten-1-yl)guanidine
CID 117689
N-prenylagmatine
CID 25203666
1-(4-Carbamimidamidobutyl)-2-(3-methylbut-2-enyl)guanidine
CID 176524139
N,N'-diisopentenylguanidine
CID 91369226
2-(2-Methylprop-2-enyl)-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
CID 111066520
2-(2-Methylprop-2-enyl)-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 111066521
1-(4-Aminobutyl)-1-methyl-2-(3-methylbut-2-enyl)guanidine
CID 87780049

Frequently Asked Questions

What is the IUPAC name of 1-[4-(diethylamino)butyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide?
The IUPAC name of 1-[4-(diethylamino)butyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide (CID 111060026) is 1-[4-(diethylamino)butyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[4-(diethylamino)butyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide?
The canonical SMILES for 1-[4-(diethylamino)butyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide is C=C(C)C/N=C(\N)NCCCCN(CC)CC.I.
What is the InChIKey of 1-[4-(diethylamino)butyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide?
The InChIKey is CNVINWBJKVUDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4.HI/c1-5-17(6-2)10-8-7-9-15-13(14)16-11-12(3)4;/h3,5-11H2,1-2,4H3,(H3,14,15,16);1H.
What are the key properties of 1-[4-(diethylamino)butyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide?
1-[4-(diethylamino)butyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide has a molecular weight of 368.31 g/mol, XLogP of 2.21, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(diethylamino)butyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide is sourced from PubChem (CID 111060026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).