1-[3-(N-ethylanilino)propyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine

C18H28N6 — CID 111390427

IUPAC1-[3-(N-ethylanilino)propyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine
SMILESCCN(CCCN/C(=N/C)NCCn1ccnc1)c1ccccc1
InChIInChI=1S/C18H28N6/c1-3-24(17-8-5-4-6-9-17)13-7-10-21-18(19-2)22-12-15-23-14-11-20-16-23/h4-6,8-9,11,14,16H,3,7,10,12-13,15H2,1-2H3,(H2,19,21,22)
InChIKeyINLYGNZFGFNXOM-UHFFFAOYSA-N
MW328.46 g/mol
LogP1.96
Rot. Bonds9

About 1-[3-(N-ethylanilino)propyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine

1-[3-(N-ethylanilino)propyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine (PubChem CID 111390427) has the molecular formula C18H28N6 and a molecular weight of 328.46 g/mol. Its IUPAC name is 1-[3-(N-ethylanilino)propyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[3-(N-ethylanilino)propyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine
PubChem CID111390427
Molecular FormulaC18H28N6
Molecular Weight328.46 g/mol
Exact Mass328.24
IUPAC Name1-[3-(N-ethylanilino)propyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine
SMILESCCN(CCCN/C(=N/C)NCCn1ccnc1)c1ccccc1
InChIInChI=1S/C18H28N6/c1-3-24(17-8-5-4-6-9-17)13-7-10-21-18(19-2)22-12-15-23-14-11-20-16-23/h4-6,8-9,11,14,16H,3,7,10,12-13,15H2,1-2H3,(H2,19,21,22)
InChIKeyINLYGNZFGFNXOM-UHFFFAOYSA-N
XLogP1.96
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[3-(N-ethylanilino)propyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111390201
1-[2-(N-ethyl-3-methylanilino)ethyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide
CID 111330555
1-(2-imidazol-1-ylethyl)-2-methyl-3-(3-phenylpropyl)guanidine
CID 111198866
1-ethyl-3-[3-(N-ethylanilino)propyl]-2-methylguanidine
CID 111390105
1-[3-(N-ethylanilino)propyl]-2,3-dimethylguanidine;hydroiodide
CID 110919333
1-(3-imidazol-1-ylpropyl)-2-methyl-3-(2-phenylethyl)guanidine
CID 111135289
1-[3-(N-ethylanilino)propyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111518922
1-[3-(N-ethylanilino)propyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110942288
1-[3-(N-ethylanilino)propyl]-2-methyl-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
CID 111389820
N-[2-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111390290
1-(3-imidazol-1-ylpropyl)-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135288
1-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide
CID 111831859

Frequently Asked Questions

What is the IUPAC name of 1-[3-(N-ethylanilino)propyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine?
The IUPAC name of 1-[3-(N-ethylanilino)propyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine (CID 111390427) is 1-[3-(N-ethylanilino)propyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine.
What is the SMILES notation for 1-[3-(N-ethylanilino)propyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine?
The canonical SMILES for 1-[3-(N-ethylanilino)propyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine is CCN(CCCN/C(=N/C)NCCn1ccnc1)c1ccccc1.
What is the InChIKey of 1-[3-(N-ethylanilino)propyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine?
The InChIKey is INLYGNZFGFNXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6/c1-3-24(17-8-5-4-6-9-17)13-7-10-21-18(19-2)22-12-15-23-14-11-20-16-23/h4-6,8-9,11,14,16H,3,7,10,12-13,15H2,1-2H3,(H2,19,21,22).
What are the key properties of 1-[3-(N-ethylanilino)propyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine?
1-[3-(N-ethylanilino)propyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine has a molecular weight of 328.46 g/mol, XLogP of 1.96, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(N-ethylanilino)propyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine is sourced from PubChem (CID 111390427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).