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

C22H29FN4O — CID 111853106

IUPACN-benzyl-3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N-methylpropanamide
SMILESCCN/C(=N\Cc1ccc(F)c(C)c1)NCCC(=O)N(C)Cc1ccccc1
InChIInChI=1S/C22H29FN4O/c1-4-24-22(26-15-19-10-11-20(23)17(2)14-19)25-13-12-21(28)27(3)16-18-8-6-5-7-9-18/h5-11,14H,4,12-13,15-16H2,1-3H3,(H2,24,25,26)
InChIKeyDMOHWZCTVUVMCG-UHFFFAOYSA-N
MW384.50 g/mol
LogP3.24
Rot. Bonds8

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

N-benzyl-3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N-methylpropanamide (PubChem CID 111853106) has the molecular formula C22H29FN4O and a molecular weight of 384.50 g/mol. Its IUPAC name is N-benzyl-3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N-methylpropanamide.

Molecular Properties

Compound NameN-benzyl-3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N-methylpropanamide
PubChem CID111853106
Molecular FormulaC22H29FN4O
Molecular Weight384.50 g/mol
Exact Mass384.23
IUPAC NameN-benzyl-3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N-methylpropanamide
SMILESCCN/C(=N\Cc1ccc(F)c(C)c1)NCCC(=O)N(C)Cc1ccccc1
InChIInChI=1S/C22H29FN4O/c1-4-24-22(26-15-19-10-11-20(23)17(2)14-19)25-13-12-21(28)27(3)16-18-8-6-5-7-9-18/h5-11,14H,4,12-13,15-16H2,1-3H3,(H2,24,25,26)
InChIKeyDMOHWZCTVUVMCG-UHFFFAOYSA-N
XLogP3.24
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.24
H-Bond Donors ≤ 52
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-benzyl-3-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N-methylpropanamide;hydroiodide
CID 111232840
N-benzyl-3-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-methylpropanamide;hydroiodide
CID 111184125
2-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111365839
1-benzyl-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine;hydroiodide
CID 110954677
3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111854367
3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111854174
N-[2-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide
CID 111854211
N-benzyl-3-[[N-ethyl-N'-(3-methylbutyl)carbamimidoyl]amino]-N-methylpropanamide;hydroiodide
CID 110978436
methyl 5-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]pentanoate
CID 111854026
N-benzyl-3-[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide
CID 111846788
1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-(2-sulfamoylethyl)guanidine
CID 111853782
N-[2-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111854408

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N-methylpropanamide?
The IUPAC name of N-benzyl-3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N-methylpropanamide (CID 111853106) is N-benzyl-3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N-methylpropanamide.
What is the SMILES notation for N-benzyl-3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N-methylpropanamide?
The canonical SMILES for N-benzyl-3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N-methylpropanamide is CCN/C(=N\Cc1ccc(F)c(C)c1)NCCC(=O)N(C)Cc1ccccc1.
What is the InChIKey of N-benzyl-3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N-methylpropanamide?
The InChIKey is DMOHWZCTVUVMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O/c1-4-24-22(26-15-19-10-11-20(23)17(2)14-19)25-13-12-21(28)27(3)16-18-8-6-5-7-9-18/h5-11,14H,4,12-13,15-16H2,1-3H3,(H2,24,25,26).
What are the key properties of N-benzyl-3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N-methylpropanamide?
N-benzyl-3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N-methylpropanamide has a molecular weight of 384.50 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N-methylpropanamide is sourced from PubChem (CID 111853106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).