3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide

C17H27FN4O — CID 111854174

IUPAC3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide
SMILESCCN/C(=N\Cc1ccc(F)c(C)c1)NCCC(=O)NC(C)C
InChIInChI=1S/C17H27FN4O/c1-5-19-17(20-9-8-16(23)22-12(2)3)21-11-14-6-7-15(18)13(4)10-14/h6-7,10,12H,5,8-9,11H2,1-4H3,(H,22,23)(H2,19,20,21)
InChIKeyGEAWFJVHOCRBAW-UHFFFAOYSA-N
MW322.43 g/mol
LogP2.10
Rot. Bonds7

About 3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide

3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide (PubChem CID 111854174) has the molecular formula C17H27FN4O and a molecular weight of 322.43 g/mol. Its IUPAC name is 3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide
PubChem CID111854174
Molecular FormulaC17H27FN4O
Molecular Weight322.43 g/mol
Exact Mass322.22
IUPAC Name3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide
SMILESCCN/C(=N\Cc1ccc(F)c(C)c1)NCCC(=O)NC(C)C
InChIInChI=1S/C17H27FN4O/c1-5-19-17(20-9-8-16(23)22-12(2)3)21-11-14-6-7-15(18)13(4)10-14/h6-7,10,12H,5,8-9,11H2,1-4H3,(H,22,23)(H2,19,20,21)
InChIKeyGEAWFJVHOCRBAW-UHFFFAOYSA-N
XLogP2.10
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 52.10
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

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-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111854165
methyl 5-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]pentanoate
CID 111854026
3-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111845826
3-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111250135
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
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'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N-methylpropanamide
CID 111853106
N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111854383
3-[[N'-[(2,4-dichlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111197863
methyl 3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-2-methylpropanoate;hydroiodide
CID 111853611

Frequently Asked Questions

What is the IUPAC name of 3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of 3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide (CID 111854174) is 3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for 3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for 3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide is CCN/C(=N\Cc1ccc(F)c(C)c1)NCCC(=O)NC(C)C.
What is the InChIKey of 3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is GEAWFJVHOCRBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN4O/c1-5-19-17(20-9-8-16(23)22-12(2)3)21-11-14-6-7-15(18)13(4)10-14/h6-7,10,12H,5,8-9,11H2,1-4H3,(H,22,23)(H2,19,20,21).
What are the key properties of 3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide?
3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 322.43 g/mol, XLogP of 2.10, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 111854174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).