1-butyl-2-[3-(dimethylamino)propyl]-3-ethylguanidine

C12H28N4 — CID 111150960

IUPAC1-butyl-2-[3-(dimethylamino)propyl]-3-ethylguanidine
SMILESCCCCN/C(=N/CCCN(C)C)NCC
InChIInChI=1S/C12H28N4/c1-5-7-9-14-12(13-6-2)15-10-8-11-16(3)4/h5-11H2,1-4H3,(H2,13,14,15)
InChIKeyUFHBRQGXNRWPGX-UHFFFAOYSA-N
MW228.38 g/mol
LogP1.29
Rot. Bonds8

About 1-butyl-2-[3-(dimethylamino)propyl]-3-ethylguanidine

1-butyl-2-[3-(dimethylamino)propyl]-3-ethylguanidine (PubChem CID 111150960) has the molecular formula C12H28N4 and a molecular weight of 228.38 g/mol. Its IUPAC name is 1-butyl-2-[3-(dimethylamino)propyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-butyl-2-[3-(dimethylamino)propyl]-3-ethylguanidine
PubChem CID111150960
Molecular FormulaC12H28N4
Molecular Weight228.38 g/mol
Exact Mass228.23
IUPAC Name1-butyl-2-[3-(dimethylamino)propyl]-3-ethylguanidine
SMILESCCCCN/C(=N/CCCN(C)C)NCC
InChIInChI=1S/C12H28N4/c1-5-7-9-14-12(13-6-2)15-10-8-11-16(3)4/h5-11H2,1-4H3,(H2,13,14,15)
InChIKeyUFHBRQGXNRWPGX-UHFFFAOYSA-N
XLogP1.29
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 51.29
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-[7-(dimethylamino)heptyl]-3-ethyl-2-pentylguanidine;hydroiodide
CID 111129406
1-(2-aminoethyl)-2-[3-(dimethylamino)propyl]-3-ethylguanidine
CID 162471610
1-butyl-3-ethyl-2-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine
CID 111151522
2-[7-(dimethylamino)heptyl]-1-(4-ethoxybutyl)-3-ethylguanidine
CID 111944857
1-[3-(dimethylamino)propyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 111406491
1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-pentylguanidine
CID 111128409
2-[7-(dimethylamino)heptyl]-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111895753
2-[7-(dimethylamino)heptyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111343884
2-[3-(dimethylamino)propyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135292
2-[3-(dimethylamino)propyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111387833
1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-hexylguanidine;hydroiodide
CID 111161396
2-[3-(dimethylamino)propyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111971673

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[3-(dimethylamino)propyl]-3-ethylguanidine?
The IUPAC name of 1-butyl-2-[3-(dimethylamino)propyl]-3-ethylguanidine (CID 111150960) is 1-butyl-2-[3-(dimethylamino)propyl]-3-ethylguanidine.
What is the SMILES notation for 1-butyl-2-[3-(dimethylamino)propyl]-3-ethylguanidine?
The canonical SMILES for 1-butyl-2-[3-(dimethylamino)propyl]-3-ethylguanidine is CCCCN/C(=N/CCCN(C)C)NCC.
What is the InChIKey of 1-butyl-2-[3-(dimethylamino)propyl]-3-ethylguanidine?
The InChIKey is UFHBRQGXNRWPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28N4/c1-5-7-9-14-12(13-6-2)15-10-8-11-16(3)4/h5-11H2,1-4H3,(H2,13,14,15).
What are the key properties of 1-butyl-2-[3-(dimethylamino)propyl]-3-ethylguanidine?
1-butyl-2-[3-(dimethylamino)propyl]-3-ethylguanidine has a molecular weight of 228.38 g/mol, XLogP of 1.29, 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)propyl]-3-ethylguanidine is sourced from PubChem (CID 111150960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).