methyl 3-[[N-[1-(2,4-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate

C14H19Cl2N3O2 — CID 111310340

IUPACmethyl 3-[[N-[1-(2,4-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate
SMILESC/N=C(\NCCC(=O)OC)NC(C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H19Cl2N3O2/c1-9(11-5-4-10(15)8-12(11)16)19-14(17-2)18-7-6-13(20)21-3/h4-5,8-9H,6-7H2,1-3H3,(H2,17,18,19)
InChIKeyPOCOFWAEYISKGB-UHFFFAOYSA-N
MW332.23 g/mol
LogP2.78
Rot. Bonds5

About methyl 3-[[N-[1-(2,4-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate

methyl 3-[[N-[1-(2,4-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate (PubChem CID 111310340) has the molecular formula C14H19Cl2N3O2 and a molecular weight of 332.23 g/mol. Its IUPAC name is methyl 3-[[N-[1-(2,4-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[N-[1-(2,4-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate
PubChem CID111310340
Molecular FormulaC14H19Cl2N3O2
Molecular Weight332.23 g/mol
Exact Mass331.09
IUPAC Namemethyl 3-[[N-[1-(2,4-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate
SMILESC/N=C(\NCCC(=O)OC)NC(C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H19Cl2N3O2/c1-9(11-5-4-10(15)8-12(11)16)19-14(17-2)18-7-6-13(20)21-3/h4-5,8-9H,6-7H2,1-3H3,(H2,17,18,19)
InChIKeyPOCOFWAEYISKGB-UHFFFAOYSA-N
XLogP2.78
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.23
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[1-(2,4-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide
CID 111310408
3-[[N-[1-(2,4-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111310407
1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111310357
1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111515124
1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111515123
methyl 3-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanoate
CID 111197790
methyl 3-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111197789
1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 111310355
1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111310277
4-[[[N-[1-(2,4-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111310253
3-[1-(2,4-dichlorophenyl)ethylcarbamoylamino]propanoic acid
CID 61184371
1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111310143

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[N-[1-(2,4-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate?
The IUPAC name of methyl 3-[[N-[1-(2,4-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate (CID 111310340) is methyl 3-[[N-[1-(2,4-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[N-[1-(2,4-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate?
The canonical SMILES for methyl 3-[[N-[1-(2,4-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate is C/N=C(\NCCC(=O)OC)NC(C)c1ccc(Cl)cc1Cl.
What is the InChIKey of methyl 3-[[N-[1-(2,4-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate?
The InChIKey is POCOFWAEYISKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2N3O2/c1-9(11-5-4-10(15)8-12(11)16)19-14(17-2)18-7-6-13(20)21-3/h4-5,8-9H,6-7H2,1-3H3,(H2,17,18,19).
What are the key properties of methyl 3-[[N-[1-(2,4-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate?
methyl 3-[[N-[1-(2,4-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate has a molecular weight of 332.23 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[N-[1-(2,4-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate is sourced from PubChem (CID 111310340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).