methyl 4-[2-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]benzoate

C15H23N3O3 — CID 110942174

IUPACmethyl 4-[2-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]benzoate
SMILESC/N=C(\NCCOC)NCCc1ccc(C(=O)OC)cc1
InChIInChI=1S/C15H23N3O3/c1-16-15(18-10-11-20-2)17-9-8-12-4-6-13(7-5-12)14(19)21-3/h4-7H,8-11H2,1-3H3,(H2,16,17,18)
InChIKeyOGOPUNXMEDDPQX-UHFFFAOYSA-N
MW293.37 g/mol
LogP0.83
Rot. Bonds7

About methyl 4-[2-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]benzoate

methyl 4-[2-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]benzoate (PubChem CID 110942174) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is methyl 4-[2-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]benzoate
PubChem CID110942174
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Namemethyl 4-[2-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]benzoate
SMILESC/N=C(\NCCOC)NCCc1ccc(C(=O)OC)cc1
InChIInChI=1S/C15H23N3O3/c1-16-15(18-10-11-20-2)17-9-8-12-4-6-13(7-5-12)14(19)21-3/h4-7H,8-11H2,1-3H3,(H2,16,17,18)
InChIKeyOGOPUNXMEDDPQX-UHFFFAOYSA-N
XLogP0.83
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-[2-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]benzoate with MolForge

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Related Compounds

1-[2-(4-ethylphenyl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 111544887
methyl 4-[2-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide
CID 111650355
methyl 4-[2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide
CID 111223560
methyl 4-[2-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide
CID 111236302
methyl 4-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate
CID 111162223
methyl 4-[2-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]ethyl]benzoate;hydroiodide
CID 111199397
methyl 4-[2-[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]ethyl]benzoate;hydroiodide
CID 111402240
1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111134479
methyl 4-[2-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethyl]benzoate;hydroiodide
CID 111360610
methyl 4-[2-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide
CID 111209012
1-[2-(4-ethylphenyl)ethyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 111548085
methyl 4-[2-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]ethyl]benzoate
CID 110958927

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]benzoate?
The IUPAC name of methyl 4-[2-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]benzoate (CID 110942174) is methyl 4-[2-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[2-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]benzoate is C/N=C(\NCCOC)NCCc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[2-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]benzoate?
The InChIKey is OGOPUNXMEDDPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-16-15(18-10-11-20-2)17-9-8-12-4-6-13(7-5-12)14(19)21-3/h4-7H,8-11H2,1-3H3,(H2,16,17,18).
What are the key properties of methyl 4-[2-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]benzoate?
methyl 4-[2-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]benzoate has a molecular weight of 293.37 g/mol, XLogP of 0.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]benzoate is sourced from PubChem (CID 110942174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).