N-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]propanamide

C23H26ClN5O2 — CID 111552268

IUPACN-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]propanamide
SMILESCCN/C(=N\Cc1coc(-c2ccccc2)n1)NCCC(=O)Nc1ccc(C)cc1Cl
InChIInChI=1S/C23H26ClN5O2/c1-3-25-23(26-12-11-21(30)29-20-10-9-16(2)13-19(20)24)27-14-18-15-31-22(28-18)17-7-5-4-6-8-17/h4-10,13,15H,3,11-12,14H2,1-2H3,(H,29,30)(H2,25,26,27)
InChIKeyXWVWIGBOUWZGII-UHFFFAOYSA-N
MW439.95 g/mol
LogP4.39
Rot. Bonds8

About N-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]propanamide

N-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]propanamide (PubChem CID 111552268) has the molecular formula C23H26ClN5O2 and a molecular weight of 439.95 g/mol. Its IUPAC name is N-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]propanamide.

Molecular Properties

Compound NameN-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]propanamide
PubChem CID111552268
Molecular FormulaC23H26ClN5O2
Molecular Weight439.95 g/mol
Exact Mass439.18
IUPAC NameN-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]propanamide
SMILESCCN/C(=N\Cc1coc(-c2ccccc2)n1)NCCC(=O)Nc1ccc(C)cc1Cl
InChIInChI=1S/C23H26ClN5O2/c1-3-25-23(26-12-11-21(30)29-20-10-9-16(2)13-19(20)24)27-14-18-15-31-22(28-18)17-7-5-4-6-8-17/h4-10,13,15H,3,11-12,14H2,1-2H3,(H,29,30)(H2,25,26,27)
InChIKeyXWVWIGBOUWZGII-UHFFFAOYSA-N
XLogP4.39
TPSA91.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.95
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'-benzyl-N-ethylcarbamimidoyl)amino]-N-(2-chloro-4-methylphenyl)propanamide
CID 110954382
N-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]propanamide
CID 111259601
N-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-2-(2-phenyl-1,3-oxazol-4-yl)acetamide
CID 86865948
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'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111217566
N-[2-[[N-ethyl-N'-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111590978
3-[[N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]-N-(2-chloro-4-methylphenyl)propanamide;hydroiodide
CID 111593319
N-cyclohexyl-3-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111553978
N-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-(3-hydroxy-3-phenylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111665109
N-(2-chloro-4-methylphenyl)-3-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propanamide
CID 111903031
N-cyclopentyl-3-[[N-ethyl-N'-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111591514
1-ethyl-3-[2-(3-methylphenoxy)ethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552273

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]propanamide?
The IUPAC name of N-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]propanamide (CID 111552268) is N-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]propanamide.
What is the SMILES notation for N-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]propanamide?
The canonical SMILES for N-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]propanamide is CCN/C(=N\Cc1coc(-c2ccccc2)n1)NCCC(=O)Nc1ccc(C)cc1Cl.
What is the InChIKey of N-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]propanamide?
The InChIKey is XWVWIGBOUWZGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O2/c1-3-25-23(26-12-11-21(30)29-20-10-9-16(2)13-19(20)24)27-14-18-15-31-22(28-18)17-7-5-4-6-8-17/h4-10,13,15H,3,11-12,14H2,1-2H3,(H,29,30)(H2,25,26,27).
What are the key properties of N-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]propanamide?
N-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]propanamide has a molecular weight of 439.95 g/mol, XLogP of 4.39, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]propanamide is sourced from PubChem (CID 111552268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).