methyl 3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propanoate

C14H20ClN3O2 — CID 111174386

IUPACmethyl 3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propanoate
SMILESCCN/C(=N\Cc1ccccc1Cl)NCCC(=O)OC
InChIInChI=1S/C14H20ClN3O2/c1-3-16-14(17-9-8-13(19)20-2)18-10-11-6-4-5-7-12(11)15/h4-7H,3,8-10H2,1-2H3,(H2,16,17,18)
InChIKeyZAVJGGMCFJJYMX-UHFFFAOYSA-N
MW297.79 g/mol
LogP1.96
Rot. Bonds6

About methyl 3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propanoate

methyl 3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propanoate (PubChem CID 111174386) has the molecular formula C14H20ClN3O2 and a molecular weight of 297.79 g/mol. Its IUPAC name is methyl 3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propanoate
PubChem CID111174386
Molecular FormulaC14H20ClN3O2
Molecular Weight297.79 g/mol
Exact Mass297.12
IUPAC Namemethyl 3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propanoate
SMILESCCN/C(=N\Cc1ccccc1Cl)NCCC(=O)OC
InChIInChI=1S/C14H20ClN3O2/c1-3-16-14(17-9-8-13(19)20-2)18-10-11-6-4-5-7-12(11)15/h4-7H,3,8-10H2,1-2H3,(H2,16,17,18)
InChIKeyZAVJGGMCFJJYMX-UHFFFAOYSA-N
XLogP1.96
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 51.96
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'}

Analyze methyl 3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propanoate with MolForge

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Related Compounds

2-[(2-chlorophenyl)methyl]-1,3-diethylguanidine;hydroiodide
CID 110924859
tert-butyl N-[2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate
CID 111175191
N-butan-2-yl-3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propanamide
CID 111174751
2-[(2-chlorophenyl)methyl]-1-ethyl-3-(5-methoxypentyl)guanidine
CID 111174534
N-[3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide
CID 111175497
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111174315
3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-cyclohexylpropanamide;hydroiodide
CID 111174586
2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide
CID 111175574
methyl 6-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]hexanoate;hydroiodide
CID 111218132
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine
CID 111175303
N-[3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide
CID 111175301
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[[2-(methoxymethyl)phenyl]methyl]guanidine
CID 111175417

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propanoate?
The IUPAC name of methyl 3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propanoate (CID 111174386) is methyl 3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propanoate?
The canonical SMILES for methyl 3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propanoate is CCN/C(=N\Cc1ccccc1Cl)NCCC(=O)OC.
What is the InChIKey of methyl 3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propanoate?
The InChIKey is ZAVJGGMCFJJYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O2/c1-3-16-14(17-9-8-13(19)20-2)18-10-11-6-4-5-7-12(11)15/h4-7H,3,8-10H2,1-2H3,(H2,16,17,18).
What are the key properties of methyl 3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propanoate?
methyl 3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propanoate has a molecular weight of 297.79 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propanoate is sourced from PubChem (CID 111174386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).