N-(2-chloro-4-methylphenyl)-3-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propanamide

C20H23ClF2N4O — CID 111903031

IUPACN-(2-chloro-4-methylphenyl)-3-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propanamide
SMILESCCN/C(=N\Cc1cc(F)ccc1F)NCCC(=O)Nc1ccc(C)cc1Cl
InChIInChI=1S/C20H23ClF2N4O/c1-3-24-20(26-12-14-11-15(22)5-6-17(14)23)25-9-8-19(28)27-18-7-4-13(2)10-16(18)21/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,27,28)(H2,24,25,26)
InChIKeyQZQIRVAREHKFFZ-UHFFFAOYSA-N
MW408.88 g/mol
LogP4.01
Rot. Bonds7

About N-(2-chloro-4-methylphenyl)-3-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propanamide

N-(2-chloro-4-methylphenyl)-3-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propanamide (PubChem CID 111903031) has the molecular formula C20H23ClF2N4O and a molecular weight of 408.88 g/mol. Its IUPAC name is N-(2-chloro-4-methylphenyl)-3-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propanamide.

Molecular Properties

Compound NameN-(2-chloro-4-methylphenyl)-3-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propanamide
PubChem CID111903031
Molecular FormulaC20H23ClF2N4O
Molecular Weight408.88 g/mol
Exact Mass408.15
IUPAC NameN-(2-chloro-4-methylphenyl)-3-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propanamide
SMILESCCN/C(=N\Cc1cc(F)ccc1F)NCCC(=O)Nc1ccc(C)cc1Cl
InChIInChI=1S/C20H23ClF2N4O/c1-3-24-20(26-12-14-11-15(22)5-6-17(14)23)25-9-8-19(28)27-18-7-4-13(2)10-16(18)21/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,27,28)(H2,24,25,26)
InChIKeyQZQIRVAREHKFFZ-UHFFFAOYSA-N
XLogP4.01
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.88
LogP ≤ 54.01
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-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111217566
3-[(N'-benzyl-N-ethylcarbamimidoyl)amino]-N-(2-chloro-4-methylphenyl)propanamide
CID 110954382
N-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanamide
CID 111898929
N-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]propanamide
CID 111259601
N-[2-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide
CID 111901969
3-[[N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]-N-(2-chloro-4-methylphenyl)propanamide;hydroiodide
CID 111593319
N-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]propanamide
CID 111552268
N-(2-chloro-4-methylphenyl)-3-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111395792
N-(2-chloro-4-methylphenyl)-3-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111853483
N-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-(3-hydroxy-3-phenylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111665109
1-butyl-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111781289
2-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide
CID 111902535

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-methylphenyl)-3-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propanamide?
The IUPAC name of N-(2-chloro-4-methylphenyl)-3-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propanamide (CID 111903031) is N-(2-chloro-4-methylphenyl)-3-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propanamide.
What is the SMILES notation for N-(2-chloro-4-methylphenyl)-3-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propanamide?
The canonical SMILES for N-(2-chloro-4-methylphenyl)-3-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propanamide is CCN/C(=N\Cc1cc(F)ccc1F)NCCC(=O)Nc1ccc(C)cc1Cl.
What is the InChIKey of N-(2-chloro-4-methylphenyl)-3-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propanamide?
The InChIKey is QZQIRVAREHKFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClF2N4O/c1-3-24-20(26-12-14-11-15(22)5-6-17(14)23)25-9-8-19(28)27-18-7-4-13(2)10-16(18)21/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,27,28)(H2,24,25,26).
What are the key properties of N-(2-chloro-4-methylphenyl)-3-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propanamide?
N-(2-chloro-4-methylphenyl)-3-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propanamide has a molecular weight of 408.88 g/mol, XLogP of 4.01, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-methylphenyl)-3-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propanamide is sourced from PubChem (CID 111903031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).