4-[[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide

C19H23FN4O — CID 111844451

IUPAC4-[[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide
SMILESCCN/C(=N\Cc1ccc(C)c(F)c1)NCc1ccc(C(N)=O)cc1
InChIInChI=1S/C19H23FN4O/c1-3-22-19(24-12-15-5-4-13(2)17(20)10-15)23-11-14-6-8-16(9-7-14)18(21)25/h4-10H,3,11-12H2,1-2H3,(H2,21,25)(H2,22,23,24)
InChIKeyOGWXTRNXJKJIJV-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.49
Rot. Bonds6

About 4-[[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide

4-[[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide (PubChem CID 111844451) has the molecular formula C19H23FN4O and a molecular weight of 342.42 g/mol. Its IUPAC name is 4-[[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide.

Molecular Properties

Compound Name4-[[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide
PubChem CID111844451
Molecular FormulaC19H23FN4O
Molecular Weight342.42 g/mol
Exact Mass342.19
IUPAC Name4-[[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide
SMILESCCN/C(=N\Cc1ccc(C)c(F)c1)NCc1ccc(C(N)=O)cc1
InChIInChI=1S/C19H23FN4O/c1-3-22-19(24-12-15-5-4-13(2)17(20)10-15)23-11-14-6-8-16(9-7-14)18(21)25/h4-10H,3,11-12H2,1-2H3,(H2,21,25)(H2,22,23,24)
InChIKeyOGWXTRNXJKJIJV-UHFFFAOYSA-N
XLogP2.49
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.49
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'}

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Related Compounds

N,N-diethyl-4-[[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111846457
1-benzyl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 110954610
N-ethyl-3-[[[ethylamino-[(3-fluoro-4-methylphenyl)methylamino]methylidene]amino]methyl]benzamide
CID 111846689
methyl N-[4-[[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]carbamate
CID 111847121
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]guanidine
CID 111845031
2-[3-[[[ethylamino-[(3-fluoro-4-methylphenyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide
CID 111998917
4-[[[[(2,5-difluorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111902500
4-[[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]methyl]benzamide
CID 111845981
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-(2-sulfamoylethyl)guanidine
CID 111846475
4-[[[ethylamino-[(2-fluorophenyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111264972
1-butyl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 111151762
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111846950

Frequently Asked Questions

What is the IUPAC name of 4-[[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide?
The IUPAC name of 4-[[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide (CID 111844451) is 4-[[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide.
What is the SMILES notation for 4-[[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide?
The canonical SMILES for 4-[[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide is CCN/C(=N\Cc1ccc(C)c(F)c1)NCc1ccc(C(N)=O)cc1.
What is the InChIKey of 4-[[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide?
The InChIKey is OGWXTRNXJKJIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O/c1-3-22-19(24-12-15-5-4-13(2)17(20)10-15)23-11-14-6-8-16(9-7-14)18(21)25/h4-10H,3,11-12H2,1-2H3,(H2,21,25)(H2,22,23,24).
What are the key properties of 4-[[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide?
4-[[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide has a molecular weight of 342.42 g/mol, XLogP of 2.49, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide is sourced from PubChem (CID 111844451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).