1-ethyl-3-[3-(2-fluoro-N-methylanilino)propyl]-2-(oxolan-2-ylmethyl)guanidine

C18H29FN4O — CID 111139219

IUPAC1-ethyl-3-[3-(2-fluoro-N-methylanilino)propyl]-2-(oxolan-2-ylmethyl)guanidine
SMILESCCN/C(=N\CC1CCCO1)NCCCN(C)c1ccccc1F
InChIInChI=1S/C18H29FN4O/c1-3-20-18(22-14-15-8-6-13-24-15)21-11-7-12-23(2)17-10-5-4-9-16(17)19/h4-5,9-10,15H,3,6-8,11-14H2,1-2H3,(H2,20,21,22)
InChIKeyDXXSFAKOBAOTMC-UHFFFAOYSA-N
MW336.45 g/mol
LogP2.39
Rot. Bonds8

About 1-ethyl-3-[3-(2-fluoro-N-methylanilino)propyl]-2-(oxolan-2-ylmethyl)guanidine

1-ethyl-3-[3-(2-fluoro-N-methylanilino)propyl]-2-(oxolan-2-ylmethyl)guanidine (PubChem CID 111139219) has the molecular formula C18H29FN4O and a molecular weight of 336.45 g/mol. Its IUPAC name is 1-ethyl-3-[3-(2-fluoro-N-methylanilino)propyl]-2-(oxolan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-(2-fluoro-N-methylanilino)propyl]-2-(oxolan-2-ylmethyl)guanidine
PubChem CID111139219
Molecular FormulaC18H29FN4O
Molecular Weight336.45 g/mol
Exact Mass336.23
IUPAC Name1-ethyl-3-[3-(2-fluoro-N-methylanilino)propyl]-2-(oxolan-2-ylmethyl)guanidine
SMILESCCN/C(=N\CC1CCCO1)NCCCN(C)c1ccccc1F
InChIInChI=1S/C18H29FN4O/c1-3-20-18(22-14-15-8-6-13-24-15)21-11-7-12-23(2)17-10-5-4-9-16(17)19/h4-5,9-10,15H,3,6-8,11-14H2,1-2H3,(H2,20,21,22)
InChIKeyDXXSFAKOBAOTMC-UHFFFAOYSA-N
XLogP2.39
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.45
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-ethyl-3-[3-(2-fluoro-N-methylanilino)propyl]-2-(oxolan-2-ylmethyl)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-(oxolan-2-ylmethyl)-3-(3-phenylpropyl)guanidine
CID 111137405
N-[3-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111139672
N-[2-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]benzamide
CID 111137163
1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine
CID 111692070
1-ethyl-3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111968364
1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111692069
1-(3-benzylsulfonylpropyl)-3-ethyl-2-(oxolan-2-ylmethyl)guanidine
CID 111136713
1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111136936
1-ethyl-3-[3-(2-fluoro-N-methylanilino)propyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111955039
1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111408053
1-ethyl-2-(oxolan-2-ylmethyl)-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111139941
1-ethyl-3-(4-methylpentyl)-2-(oxolan-2-ylmethyl)guanidine
CID 111137863

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(2-fluoro-N-methylanilino)propyl]-2-(oxolan-2-ylmethyl)guanidine?
The IUPAC name of 1-ethyl-3-[3-(2-fluoro-N-methylanilino)propyl]-2-(oxolan-2-ylmethyl)guanidine (CID 111139219) is 1-ethyl-3-[3-(2-fluoro-N-methylanilino)propyl]-2-(oxolan-2-ylmethyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[3-(2-fluoro-N-methylanilino)propyl]-2-(oxolan-2-ylmethyl)guanidine?
The canonical SMILES for 1-ethyl-3-[3-(2-fluoro-N-methylanilino)propyl]-2-(oxolan-2-ylmethyl)guanidine is CCN/C(=N\CC1CCCO1)NCCCN(C)c1ccccc1F.
What is the InChIKey of 1-ethyl-3-[3-(2-fluoro-N-methylanilino)propyl]-2-(oxolan-2-ylmethyl)guanidine?
The InChIKey is DXXSFAKOBAOTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FN4O/c1-3-20-18(22-14-15-8-6-13-24-15)21-11-7-12-23(2)17-10-5-4-9-16(17)19/h4-5,9-10,15H,3,6-8,11-14H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-ethyl-3-[3-(2-fluoro-N-methylanilino)propyl]-2-(oxolan-2-ylmethyl)guanidine?
1-ethyl-3-[3-(2-fluoro-N-methylanilino)propyl]-2-(oxolan-2-ylmethyl)guanidine has a molecular weight of 336.45 g/mol, XLogP of 2.39, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(2-fluoro-N-methylanilino)propyl]-2-(oxolan-2-ylmethyl)guanidine is sourced from PubChem (CID 111139219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).