3-[2-[benzyl(methyl)amino]ethyl]-1-butyl-1,2-dimethylguanidine

C17H30N4 — CID 111158859

IUPAC3-[2-[benzyl(methyl)amino]ethyl]-1-butyl-1,2-dimethylguanidine
SMILESCCCCN(C)/C(=N\C)NCCN(C)Cc1ccccc1
InChIInChI=1S/C17H30N4/c1-5-6-13-21(4)17(18-2)19-12-14-20(3)15-16-10-8-7-9-11-16/h7-11H,5-6,12-15H2,1-4H3,(H,18,19)
InChIKeyKOLYOYYNZHKDBY-UHFFFAOYSA-N
MW290.46 g/mol
LogP2.43
Rot. Bonds8

About 3-[2-[benzyl(methyl)amino]ethyl]-1-butyl-1,2-dimethylguanidine

3-[2-[benzyl(methyl)amino]ethyl]-1-butyl-1,2-dimethylguanidine (PubChem CID 111158859) has the molecular formula C17H30N4 and a molecular weight of 290.46 g/mol. Its IUPAC name is 3-[2-[benzyl(methyl)amino]ethyl]-1-butyl-1,2-dimethylguanidine.

Molecular Properties

Compound Name3-[2-[benzyl(methyl)amino]ethyl]-1-butyl-1,2-dimethylguanidine
PubChem CID111158859
Molecular FormulaC17H30N4
Molecular Weight290.46 g/mol
Exact Mass290.25
IUPAC Name3-[2-[benzyl(methyl)amino]ethyl]-1-butyl-1,2-dimethylguanidine
SMILESCCCCN(C)/C(=N\C)NCCN(C)Cc1ccccc1
InChIInChI=1S/C17H30N4/c1-5-6-13-21(4)17(18-2)19-12-14-20(3)15-16-10-8-7-9-11-16/h7-11H,5-6,12-15H2,1-4H3,(H,18,19)
InChIKeyKOLYOYYNZHKDBY-UHFFFAOYSA-N
XLogP2.43
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.46
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-benzyl-1-butyl-1,2-dimethylguanidine;hydroiodide
CID 111157994
1-benzyl-1,2-dimethyl-3-pentylguanidine
CID 110951158
N-benzyl-2-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]acetamide
CID 111158585
N-[2-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]furan-2-carboxamide
CID 111158721
1-butyl-3-[2-(2-chlorophenyl)ethyl]-1,2-dimethylguanidine
CID 111160008
1-benzyl-3-(2-ethylsulfonylethyl)-1,2-dimethylguanidine;hydroiodide
CID 110951673
1-butyl-3-[[2-[(dimethylamino)methyl]phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111158064
1-butyl-1,2-dimethyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111160314
3-[2-[ethyl(methyl)amino]ethyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111306512
1-benzyl-1,2-dimethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 110951450
1-butyl-3-[3-(3-methoxyphenyl)propyl]-1,2-dimethylguanidine
CID 111160557
3-(3-anilinopropyl)-1-benzyl-1,2-dimethylguanidine
CID 110950812

Frequently Asked Questions

What is the IUPAC name of 3-[2-[benzyl(methyl)amino]ethyl]-1-butyl-1,2-dimethylguanidine?
The IUPAC name of 3-[2-[benzyl(methyl)amino]ethyl]-1-butyl-1,2-dimethylguanidine (CID 111158859) is 3-[2-[benzyl(methyl)amino]ethyl]-1-butyl-1,2-dimethylguanidine.
What is the SMILES notation for 3-[2-[benzyl(methyl)amino]ethyl]-1-butyl-1,2-dimethylguanidine?
The canonical SMILES for 3-[2-[benzyl(methyl)amino]ethyl]-1-butyl-1,2-dimethylguanidine is CCCCN(C)/C(=N\C)NCCN(C)Cc1ccccc1.
What is the InChIKey of 3-[2-[benzyl(methyl)amino]ethyl]-1-butyl-1,2-dimethylguanidine?
The InChIKey is KOLYOYYNZHKDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4/c1-5-6-13-21(4)17(18-2)19-12-14-20(3)15-16-10-8-7-9-11-16/h7-11H,5-6,12-15H2,1-4H3,(H,18,19).
What are the key properties of 3-[2-[benzyl(methyl)amino]ethyl]-1-butyl-1,2-dimethylguanidine?
3-[2-[benzyl(methyl)amino]ethyl]-1-butyl-1,2-dimethylguanidine has a molecular weight of 290.46 g/mol, XLogP of 2.43, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[benzyl(methyl)amino]ethyl]-1-butyl-1,2-dimethylguanidine is sourced from PubChem (CID 111158859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).