1-butyl-3-ethyl-2-[(1-methylpyrrol-3-yl)methyl]guanidine

C13H24N4 — CID 111966941

IUPAC1-butyl-3-ethyl-2-[(1-methylpyrrol-3-yl)methyl]guanidine
SMILESCCCCN/C(=N/Cc1ccn(C)c1)NCC
InChIInChI=1S/C13H24N4/c1-4-6-8-15-13(14-5-2)16-10-12-7-9-17(3)11-12/h7,9,11H,4-6,8,10H2,1-3H3,(H2,14,15,16)
InChIKeyXKXPFRWQADPMOD-UHFFFAOYSA-N
MW236.36 g/mol
LogP1.88
Rot. Bonds6

About 1-butyl-3-ethyl-2-[(1-methylpyrrol-3-yl)methyl]guanidine

1-butyl-3-ethyl-2-[(1-methylpyrrol-3-yl)methyl]guanidine (PubChem CID 111966941) has the molecular formula C13H24N4 and a molecular weight of 236.36 g/mol. Its IUPAC name is 1-butyl-3-ethyl-2-[(1-methylpyrrol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-butyl-3-ethyl-2-[(1-methylpyrrol-3-yl)methyl]guanidine
PubChem CID111966941
Molecular FormulaC13H24N4
Molecular Weight236.36 g/mol
Exact Mass236.20
IUPAC Name1-butyl-3-ethyl-2-[(1-methylpyrrol-3-yl)methyl]guanidine
SMILESCCCCN/C(=N/Cc1ccn(C)c1)NCC
InChIInChI=1S/C13H24N4/c1-4-6-8-15-13(14-5-2)16-10-12-7-9-17(3)11-12/h7,9,11H,4-6,8,10H2,1-3H3,(H2,14,15,16)
InChIKeyXKXPFRWQADPMOD-UHFFFAOYSA-N
XLogP1.88
TPSA41.35 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 51.88
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'}

Analyze 1-butyl-3-ethyl-2-[(1-methylpyrrol-3-yl)methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-2-[(1-methylpyrrol-3-yl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111967566
1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[(1-methylpyrrol-3-yl)methyl]guanidine
CID 111967423
1-ethyl-3-(2-methylpropyl)-2-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide
CID 111966998
1-(3-cyclohexyloxypropyl)-3-ethyl-2-[(1-methylpyrrol-3-yl)methyl]guanidine
CID 111967877
1-ethyl-3-[3-(1H-indol-3-yl)propyl]-2-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide
CID 111984120
1-ethyl-2-[(1-methylpyrrol-3-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111967938
1-butyl-2-[(4-chlorophenyl)methyl]-3-ethylguanidine
CID 111131622
1-[(2,2-dimethylcyclopropyl)methyl]-3-ethyl-2-[(1-methylpyrrol-3-yl)methyl]guanidine
CID 119160387
1-butyl-3-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111151208
1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-pentylguanidine
CID 111129039
1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[(1-methylpyrrol-3-yl)methyl]guanidine
CID 109410965
1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide
CID 109410964

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-ethyl-2-[(1-methylpyrrol-3-yl)methyl]guanidine?
The IUPAC name of 1-butyl-3-ethyl-2-[(1-methylpyrrol-3-yl)methyl]guanidine (CID 111966941) is 1-butyl-3-ethyl-2-[(1-methylpyrrol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-butyl-3-ethyl-2-[(1-methylpyrrol-3-yl)methyl]guanidine?
The canonical SMILES for 1-butyl-3-ethyl-2-[(1-methylpyrrol-3-yl)methyl]guanidine is CCCCN/C(=N/Cc1ccn(C)c1)NCC.
What is the InChIKey of 1-butyl-3-ethyl-2-[(1-methylpyrrol-3-yl)methyl]guanidine?
The InChIKey is XKXPFRWQADPMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4/c1-4-6-8-15-13(14-5-2)16-10-12-7-9-17(3)11-12/h7,9,11H,4-6,8,10H2,1-3H3,(H2,14,15,16).
What are the key properties of 1-butyl-3-ethyl-2-[(1-methylpyrrol-3-yl)methyl]guanidine?
1-butyl-3-ethyl-2-[(1-methylpyrrol-3-yl)methyl]guanidine has a molecular weight of 236.36 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-ethyl-2-[(1-methylpyrrol-3-yl)methyl]guanidine is sourced from PubChem (CID 111966941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).