1-[2-(diethylamino)ethyl]-3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methylguanidine

C18H29F2N5 — CID 111921217

IUPAC1-[2-(diethylamino)ethyl]-3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methylguanidine
SMILESCCN(CC)CCN/C(=N\C)NC1CCN(c2ccc(F)cc2F)C1
InChIInChI=1S/C18H29F2N5/c1-4-24(5-2)11-9-22-18(21-3)23-15-8-10-25(13-15)17-7-6-14(19)12-16(17)20/h6-7,12,15H,4-5,8-11,13H2,1-3H3,(H2,21,22,23)
InChIKeyXDKXSQNZNKWYSU-UHFFFAOYSA-N
MW353.46 g/mol
LogP2.05
Rot. Bonds7

About 1-[2-(diethylamino)ethyl]-3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methylguanidine

1-[2-(diethylamino)ethyl]-3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methylguanidine (PubChem CID 111921217) has the molecular formula C18H29F2N5 and a molecular weight of 353.46 g/mol. Its IUPAC name is 1-[2-(diethylamino)ethyl]-3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(diethylamino)ethyl]-3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methylguanidine
PubChem CID111921217
Molecular FormulaC18H29F2N5
Molecular Weight353.46 g/mol
Exact Mass353.24
IUPAC Name1-[2-(diethylamino)ethyl]-3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methylguanidine
SMILESCCN(CC)CCN/C(=N\C)NC1CCN(c2ccc(F)cc2F)C1
InChIInChI=1S/C18H29F2N5/c1-4-24(5-2)11-9-22-18(21-3)23-15-8-10-25(13-15)17-7-6-14(19)12-16(17)20/h6-7,12,15H,4-5,8-11,13H2,1-3H3,(H2,21,22,23)
InChIKeyXDKXSQNZNKWYSU-UHFFFAOYSA-N
XLogP2.05
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-[2-(diethylamino)ethyl]-3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methylguanidine 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-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[2-[ethyl(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111920282
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
CID 111920718
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 111995211
1-(3-butoxypropyl)-3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methylguanidine
CID 111920595
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine
CID 111920409
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine
CID 111920751
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111920690
1-[2-[cyclopropyl(methyl)amino]propyl]-3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide
CID 111920270
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111920246
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111921094
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111921223
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111920882

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)ethyl]-3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methylguanidine?
The IUPAC name of 1-[2-(diethylamino)ethyl]-3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methylguanidine (CID 111921217) is 1-[2-(diethylamino)ethyl]-3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(diethylamino)ethyl]-3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methylguanidine?
The canonical SMILES for 1-[2-(diethylamino)ethyl]-3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methylguanidine is CCN(CC)CCN/C(=N\C)NC1CCN(c2ccc(F)cc2F)C1.
What is the InChIKey of 1-[2-(diethylamino)ethyl]-3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methylguanidine?
The InChIKey is XDKXSQNZNKWYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29F2N5/c1-4-24(5-2)11-9-22-18(21-3)23-15-8-10-25(13-15)17-7-6-14(19)12-16(17)20/h6-7,12,15H,4-5,8-11,13H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-[2-(diethylamino)ethyl]-3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methylguanidine?
1-[2-(diethylamino)ethyl]-3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methylguanidine has a molecular weight of 353.46 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)ethyl]-3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methylguanidine is sourced from PubChem (CID 111921217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).