1-[4-(diethylamino)butyl]-3-(2-ethylbutyl)-2-methylguanidine

C16H36N4 — CID 111890669

IUPAC1-[4-(diethylamino)butyl]-3-(2-ethylbutyl)-2-methylguanidine
SMILESCCC(CC)CN/C(=N/C)NCCCCN(CC)CC
InChIInChI=1S/C16H36N4/c1-6-15(7-2)14-19-16(17-5)18-12-10-11-13-20(8-3)9-4/h15H,6-14H2,1-5H3,(H2,17,18,19)
InChIKeyZBASTZSEOQZCKQ-UHFFFAOYSA-N
MW284.49 g/mol
LogP2.71
Rot. Bonds11

About 1-[4-(diethylamino)butyl]-3-(2-ethylbutyl)-2-methylguanidine

1-[4-(diethylamino)butyl]-3-(2-ethylbutyl)-2-methylguanidine (PubChem CID 111890669) has the molecular formula C16H36N4 and a molecular weight of 284.49 g/mol. Its IUPAC name is 1-[4-(diethylamino)butyl]-3-(2-ethylbutyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[4-(diethylamino)butyl]-3-(2-ethylbutyl)-2-methylguanidine
PubChem CID111890669
Molecular FormulaC16H36N4
Molecular Weight284.49 g/mol
Exact Mass284.29
IUPAC Name1-[4-(diethylamino)butyl]-3-(2-ethylbutyl)-2-methylguanidine
SMILESCCC(CC)CN/C(=N/C)NCCCCN(CC)CC
InChIInChI=1S/C16H36N4/c1-6-15(7-2)14-19-16(17-5)18-12-10-11-13-20(8-3)9-4/h15H,6-14H2,1-5H3,(H2,17,18,19)
InChIKeyZBASTZSEOQZCKQ-UHFFFAOYSA-N
XLogP2.71
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.49
LogP ≤ 52.71
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'}

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Related Compounds

1-[4-(diethylamino)butyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111178109
1-[4-(diethylamino)butyl]-2,3-dimethylguanidine
CID 110917279
1-butyl-3-(2-ethylbutyl)-2-methylguanidine;hydroiodide
CID 111778360
1-[4-(diethylamino)butyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine
CID 111691494
1-[4-(diethylamino)butyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111000953
1-[4-(diethylamino)butyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111627203
1-[4-(diethylamino)butyl]-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine
CID 111621918
1-[4-(diethylamino)butyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine
CID 111936251
1-[3-(diethylamino)propyl]-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111943172
1-[4-(diethylamino)butyl]-3-ethyl-2-(2-ethylbutyl)guanidine;hydroiodide
CID 111891560
1-[3-(diethylamino)propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111945232
1-[2-(diethylamino)propyl]-3-(2-ethylbutyl)-2-methylguanidine;hydroiodide
CID 111890678

Frequently Asked Questions

What is the IUPAC name of 1-[4-(diethylamino)butyl]-3-(2-ethylbutyl)-2-methylguanidine?
The IUPAC name of 1-[4-(diethylamino)butyl]-3-(2-ethylbutyl)-2-methylguanidine (CID 111890669) is 1-[4-(diethylamino)butyl]-3-(2-ethylbutyl)-2-methylguanidine.
What is the SMILES notation for 1-[4-(diethylamino)butyl]-3-(2-ethylbutyl)-2-methylguanidine?
The canonical SMILES for 1-[4-(diethylamino)butyl]-3-(2-ethylbutyl)-2-methylguanidine is CCC(CC)CN/C(=N/C)NCCCCN(CC)CC.
What is the InChIKey of 1-[4-(diethylamino)butyl]-3-(2-ethylbutyl)-2-methylguanidine?
The InChIKey is ZBASTZSEOQZCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36N4/c1-6-15(7-2)14-19-16(17-5)18-12-10-11-13-20(8-3)9-4/h15H,6-14H2,1-5H3,(H2,17,18,19).
What are the key properties of 1-[4-(diethylamino)butyl]-3-(2-ethylbutyl)-2-methylguanidine?
1-[4-(diethylamino)butyl]-3-(2-ethylbutyl)-2-methylguanidine has a molecular weight of 284.49 g/mol, XLogP of 2.71, 11 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-(2-ethylbutyl)-2-methylguanidine is sourced from PubChem (CID 111890669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).