1-[(2,5-difluorophenyl)methyl]-2-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-ethylguanidine

C18H23F2N5 — CID 111902549

IUPAC1-[(2,5-difluorophenyl)methyl]-2-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccnc(N(C)C)c1)NCc1cc(F)ccc1F
InChIInChI=1S/C18H23F2N5/c1-4-21-18(24-12-14-10-15(19)5-6-16(14)20)23-11-13-7-8-22-17(9-13)25(2)3/h5-10H,4,11-12H2,1-3H3,(H2,21,23,24)
InChIKeyXOSNOYBXUKENCC-UHFFFAOYSA-N
MW347.41 g/mol
LogP2.68
Rot. Bonds6

About 1-[(2,5-difluorophenyl)methyl]-2-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-ethylguanidine

1-[(2,5-difluorophenyl)methyl]-2-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-ethylguanidine (PubChem CID 111902549) has the molecular formula C18H23F2N5 and a molecular weight of 347.41 g/mol. Its IUPAC name is 1-[(2,5-difluorophenyl)methyl]-2-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-[(2,5-difluorophenyl)methyl]-2-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-ethylguanidine
PubChem CID111902549
Molecular FormulaC18H23F2N5
Molecular Weight347.41 g/mol
Exact Mass347.19
IUPAC Name1-[(2,5-difluorophenyl)methyl]-2-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccnc(N(C)C)c1)NCc1cc(F)ccc1F
InChIInChI=1S/C18H23F2N5/c1-4-21-18(24-12-14-10-15(19)5-6-16(14)20)23-11-13-7-8-22-17(9-13)25(2)3/h5-10H,4,11-12H2,1-3H3,(H2,21,23,24)
InChIKeyXOSNOYBXUKENCC-UHFFFAOYSA-N
XLogP2.68
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.68
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-[(2,5-difluorophenyl)methyl]-2-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-ethylguanidine 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

2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine
CID 111889781
1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111782883
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111361184
1-(cyclopropylmethyl)-2-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-ethylguanidine
CID 111868898
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-propylguanidine;hydroiodide
CID 111228368
1-(cyclopropylmethyl)-2-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-ethylguanidine;hydroiodide
CID 111868897
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179400
1-[(2,5-difluorophenyl)methyl]-2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-ethylguanidine
CID 111903571
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111708445
4-[[[N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874194
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111871656
1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine
CID 111902291

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-difluorophenyl)methyl]-2-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-ethylguanidine?
The IUPAC name of 1-[(2,5-difluorophenyl)methyl]-2-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-ethylguanidine (CID 111902549) is 1-[(2,5-difluorophenyl)methyl]-2-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-ethylguanidine.
What is the SMILES notation for 1-[(2,5-difluorophenyl)methyl]-2-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-ethylguanidine?
The canonical SMILES for 1-[(2,5-difluorophenyl)methyl]-2-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-ethylguanidine is CCN/C(=N\Cc1ccnc(N(C)C)c1)NCc1cc(F)ccc1F.
What is the InChIKey of 1-[(2,5-difluorophenyl)methyl]-2-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-ethylguanidine?
The InChIKey is XOSNOYBXUKENCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2N5/c1-4-21-18(24-12-14-10-15(19)5-6-16(14)20)23-11-13-7-8-22-17(9-13)25(2)3/h5-10H,4,11-12H2,1-3H3,(H2,21,23,24).
What are the key properties of 1-[(2,5-difluorophenyl)methyl]-2-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-ethylguanidine?
1-[(2,5-difluorophenyl)methyl]-2-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-ethylguanidine has a molecular weight of 347.41 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-difluorophenyl)methyl]-2-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-ethylguanidine is sourced from PubChem (CID 111902549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).