methyl 5-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]pentanoate

C18H29N3O2 — CID 111938027

IUPACmethyl 5-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]pentanoate
SMILESCCN/C(=N\Cc1ccc(C)cc1C)NCCCCC(=O)OC
InChIInChI=1S/C18H29N3O2/c1-5-19-18(20-11-7-6-8-17(22)23-4)21-13-16-10-9-14(2)12-15(16)3/h9-10,12H,5-8,11,13H2,1-4H3,(H2,19,20,21)
InChIKeyFIWUNPQRCNWJRB-UHFFFAOYSA-N
MW319.45 g/mol
LogP2.70
Rot. Bonds8

About methyl 5-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]pentanoate

methyl 5-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]pentanoate (PubChem CID 111938027) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is methyl 5-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl 5-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]pentanoate
PubChem CID111938027
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Namemethyl 5-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]pentanoate
SMILESCCN/C(=N\Cc1ccc(C)cc1C)NCCCCC(=O)OC
InChIInChI=1S/C18H29N3O2/c1-5-19-18(20-11-7-6-8-17(22)23-4)21-13-16-10-9-14(2)12-15(16)3/h9-10,12H,5-8,11,13H2,1-4H3,(H2,19,20,21)
InChIKeyFIWUNPQRCNWJRB-UHFFFAOYSA-N
XLogP2.70
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl 5-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 6-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]hexanoate;hydroiodide
CID 111937582
methyl 5-[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]pentanoate;hydroiodide
CID 111900506
methyl 7-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]heptanoate
CID 111878311
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-propylguanidine;hydroiodide
CID 111225204
methyl 5-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]pentanoate
CID 111854026
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine
CID 111937787
tert-butyl N-[2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884632
methyl 6-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]hexanoate;hydroiodide
CID 111218132
2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-ethylacetamide;hydroiodide
CID 111937906
1-[4-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111937942
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide
CID 111937778
methyl 5-[[N-ethyl-N'-[2-(3-methylphenyl)propyl]carbamimidoyl]amino]pentanoate
CID 111659967

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]pentanoate?
The IUPAC name of methyl 5-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]pentanoate (CID 111938027) is methyl 5-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]pentanoate.
What is the SMILES notation for methyl 5-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]pentanoate?
The canonical SMILES for methyl 5-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]pentanoate is CCN/C(=N\Cc1ccc(C)cc1C)NCCCCC(=O)OC.
What is the InChIKey of methyl 5-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]pentanoate?
The InChIKey is FIWUNPQRCNWJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-5-19-18(20-11-7-6-8-17(22)23-4)21-13-16-10-9-14(2)12-15(16)3/h9-10,12H,5-8,11,13H2,1-4H3,(H2,19,20,21).
What are the key properties of methyl 5-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]pentanoate?
methyl 5-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]pentanoate has a molecular weight of 319.45 g/mol, XLogP of 2.70, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]pentanoate is sourced from PubChem (CID 111938027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).