1-[3-[benzyl(methyl)amino]butyl]-3-butan-2-yl-2-methylguanidine;hydroiodide

C18H33IN4 — CID 111545474

IUPAC1-[3-[benzyl(methyl)amino]butyl]-3-butan-2-yl-2-methylguanidine;hydroiodide
SMILESCCC(C)N/C(=N\C)NCCC(C)N(C)Cc1ccccc1.I
InChIInChI=1S/C18H32N4.HI/c1-6-15(2)21-18(19-4)20-13-12-16(3)22(5)14-17-10-8-7-9-11-17;/h7-11,15-16H,6,12-14H2,1-5H3,(H2,19,20,21);1H
InChIKeyGQHGVYWZZGDDLB-UHFFFAOYSA-N
MW432.39 g/mol
LogP3.48
Rot. Bonds8

About 1-[3-[benzyl(methyl)amino]butyl]-3-butan-2-yl-2-methylguanidine;hydroiodide

1-[3-[benzyl(methyl)amino]butyl]-3-butan-2-yl-2-methylguanidine;hydroiodide (PubChem CID 111545474) has the molecular formula C18H33IN4 and a molecular weight of 432.39 g/mol. Its IUPAC name is 1-[3-[benzyl(methyl)amino]butyl]-3-butan-2-yl-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-[benzyl(methyl)amino]butyl]-3-butan-2-yl-2-methylguanidine;hydroiodide
PubChem CID111545474
Molecular FormulaC18H33IN4
Molecular Weight432.39 g/mol
Exact Mass432.17
IUPAC Name1-[3-[benzyl(methyl)amino]butyl]-3-butan-2-yl-2-methylguanidine;hydroiodide
SMILESCCC(C)N/C(=N\C)NCCC(C)N(C)Cc1ccccc1.I
InChIInChI=1S/C18H32N4.HI/c1-6-15(2)21-18(19-4)20-13-12-16(3)22(5)14-17-10-8-7-9-11-17;/h7-11,15-16H,6,12-14H2,1-5H3,(H2,19,20,21);1H
InChIKeyGQHGVYWZZGDDLB-UHFFFAOYSA-N
XLogP3.48
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.39
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-[benzyl(methyl)amino]butyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111836689
1-[3-[benzyl(methyl)amino]butyl]-2,3-dimethylguanidine;hydroiodide
CID 86778179
1-[3-[benzyl(methyl)amino]butyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
CID 111719728
1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111990990
1-[3-[benzyl(methyl)amino]butyl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111718979
methyl 3-[[N-[3-[benzyl(methyl)amino]butyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111719631
1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine
CID 111718962
N-[2-[[N-[3-[benzyl(methyl)amino]butyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111718938
1-[2-(benzenesulfonyl)ethyl]-3-[3-[benzyl(methyl)amino]butyl]-2-methylguanidine;hydroiodide
CID 111718939
1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111719476
1-[3-[benzyl(methyl)amino]butyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine;hydroiodide
CID 111718949
1-[2-[benzyl(methyl)amino]propyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111780408

Frequently Asked Questions

What is the IUPAC name of 1-[3-[benzyl(methyl)amino]butyl]-3-butan-2-yl-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[3-[benzyl(methyl)amino]butyl]-3-butan-2-yl-2-methylguanidine;hydroiodide (CID 111545474) is 1-[3-[benzyl(methyl)amino]butyl]-3-butan-2-yl-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[3-[benzyl(methyl)amino]butyl]-3-butan-2-yl-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[3-[benzyl(methyl)amino]butyl]-3-butan-2-yl-2-methylguanidine;hydroiodide is CCC(C)N/C(=N\C)NCCC(C)N(C)Cc1ccccc1.I.
What is the InChIKey of 1-[3-[benzyl(methyl)amino]butyl]-3-butan-2-yl-2-methylguanidine;hydroiodide?
The InChIKey is GQHGVYWZZGDDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4.HI/c1-6-15(2)21-18(19-4)20-13-12-16(3)22(5)14-17-10-8-7-9-11-17;/h7-11,15-16H,6,12-14H2,1-5H3,(H2,19,20,21);1H.
What are the key properties of 1-[3-[benzyl(methyl)amino]butyl]-3-butan-2-yl-2-methylguanidine;hydroiodide?
1-[3-[benzyl(methyl)amino]butyl]-3-butan-2-yl-2-methylguanidine;hydroiodide has a molecular weight of 432.39 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[benzyl(methyl)amino]butyl]-3-butan-2-yl-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111545474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).