3-[[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide

C19H23F2IN4O — CID 111901758

IUPAC3-[[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
SMILESCCNC(=O)c1cccc(CN/C(=N/C)NCc2cc(F)ccc2F)c1.I
InChIInChI=1S/C19H22F2N4O.HI/c1-3-23-18(26)14-6-4-5-13(9-14)11-24-19(22-2)25-12-15-10-16(20)7-8-17(15)21;/h4-10H,3,11-12H2,1-2H3,(H,23,26)(H2,22,24,25);1H
InChIKeyHOCOFJGYBRWSCL-UHFFFAOYSA-N
MW488.32 g/mol
LogP3.20
Rot. Bonds6

About 3-[[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide

3-[[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide (PubChem CID 111901758) has the molecular formula C19H23F2IN4O and a molecular weight of 488.32 g/mol. Its IUPAC name is 3-[[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
PubChem CID111901758
Molecular FormulaC19H23F2IN4O
Molecular Weight488.32 g/mol
Exact Mass488.09
IUPAC Name3-[[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
SMILESCCNC(=O)c1cccc(CN/C(=N/C)NCc2cc(F)ccc2F)c1.I
InChIInChI=1S/C19H22F2N4O.HI/c1-3-23-18(26)14-6-4-5-13(9-14)11-24-19(22-2)25-12-15-10-16(20)7-8-17(15)21;/h4-10H,3,11-12H2,1-2H3,(H,23,26)(H2,22,24,25);1H
InChIKeyHOCOFJGYBRWSCL-UHFFFAOYSA-N
XLogP3.20
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.32
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide 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

3-bromo-N-[2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111901802
3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]-N-ethylbenzamide
CID 110953022
3-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]-N-ethylbenzamide;hydroiodide
CID 110917648
N-ethyl-3-[[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111359969
N-tert-butyl-3-[[[[(2,5-difluorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111903514
3-[[[[(2,5-difluorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
CID 111902002
3-[[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 111266271
1-[(2,5-difluorophenyl)methyl]-3-[[3-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111903470
1-[(2,5-difluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111782897
N-ethyl-3-[[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111680908
N-ethyl-3-[[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111638338
N-ethyl-3-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]benzamide;hydroiodide
CID 111126010

Frequently Asked Questions

What is the IUPAC name of 3-[[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide?
The IUPAC name of 3-[[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide (CID 111901758) is 3-[[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide.
What is the SMILES notation for 3-[[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide?
The canonical SMILES for 3-[[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide is CCNC(=O)c1cccc(CN/C(=N/C)NCc2cc(F)ccc2F)c1.I.
What is the InChIKey of 3-[[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide?
The InChIKey is HOCOFJGYBRWSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N4O.HI/c1-3-23-18(26)14-6-4-5-13(9-14)11-24-19(22-2)25-12-15-10-16(20)7-8-17(15)21;/h4-10H,3,11-12H2,1-2H3,(H,23,26)(H2,22,24,25);1H.
What are the key properties of 3-[[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide?
3-[[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide has a molecular weight of 488.32 g/mol, XLogP of 3.20, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide is sourced from PubChem (CID 111901758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).