methyl 3-[[N'-(3-ethoxy-4-methylpentyl)-N-ethylcarbamimidoyl]amino]propanoate

C15H31N3O3 — CID 111718420

IUPACmethyl 3-[[N'-(3-ethoxy-4-methylpentyl)-N-ethylcarbamimidoyl]amino]propanoate
SMILESCCN/C(=N\CCC(OCC)C(C)C)NCCC(=O)OC
InChIInChI=1S/C15H31N3O3/c1-6-16-15(18-11-9-14(19)20-5)17-10-8-13(12(3)4)21-7-2/h12-13H,6-11H2,1-5H3,(H2,16,17,18)
InChIKeyCVIHUIXIYCESOO-UHFFFAOYSA-N
MW301.43 g/mol
LogP1.56
Rot. Bonds10

About methyl 3-[[N'-(3-ethoxy-4-methylpentyl)-N-ethylcarbamimidoyl]amino]propanoate

methyl 3-[[N'-(3-ethoxy-4-methylpentyl)-N-ethylcarbamimidoyl]amino]propanoate (PubChem CID 111718420) has the molecular formula C15H31N3O3 and a molecular weight of 301.43 g/mol. Its IUPAC name is methyl 3-[[N'-(3-ethoxy-4-methylpentyl)-N-ethylcarbamimidoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[N'-(3-ethoxy-4-methylpentyl)-N-ethylcarbamimidoyl]amino]propanoate
PubChem CID111718420
Molecular FormulaC15H31N3O3
Molecular Weight301.43 g/mol
Exact Mass301.24
IUPAC Namemethyl 3-[[N'-(3-ethoxy-4-methylpentyl)-N-ethylcarbamimidoyl]amino]propanoate
SMILESCCN/C(=N\CCC(OCC)C(C)C)NCCC(=O)OC
InChIInChI=1S/C15H31N3O3/c1-6-16-15(18-11-9-14(19)20-5)17-10-8-13(12(3)4)21-7-2/h12-13H,6-11H2,1-5H3,(H2,16,17,18)
InChIKeyCVIHUIXIYCESOO-UHFFFAOYSA-N
XLogP1.56
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-[[N'-(3-ethoxy-4-methylpentyl)-N-ethylcarbamimidoyl]amino]propanoate with MolForge

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Related Compounds

N-[2-[[N'-(3-ethoxy-4-methylpentyl)-N-ethylcarbamimidoyl]amino]ethyl]benzamide
CID 111717016
2-(3-ethoxy-4-methylpentyl)-1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine
CID 111717382
methyl 3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanoate
CID 111178828
2-(3-ethoxy-4-methylpentyl)-1-ethyl-3-prop-2-enylguanidine
CID 136926183
methyl 3-[[N'-[2-[di(propan-2-yl)amino]ethyl]-N-ethylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111248544
2-(3-ethoxy-4-methylpentyl)-1-ethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111717902
methyl 3-[(N-ethyl-N'-pentylcarbamimidoyl)amino]propanoate;hydroiodide
CID 111128892
methyl 3-[[N-ethyl-N'-[3-(4-methoxyphenyl)butyl]carbamimidoyl]amino]propanoate
CID 111641564
N-[2-[[N'-(3-ethoxy-4-methylpentyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide
CID 111718600
N-[2-[[N'-(3-ethoxy-4-methylpentyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide
CID 111718599
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[3-(methanesulfonamido)propyl]guanidine
CID 111717090
2-[3-(dimethylamino)propyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide
CID 111717913

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[N'-(3-ethoxy-4-methylpentyl)-N-ethylcarbamimidoyl]amino]propanoate?
The IUPAC name of methyl 3-[[N'-(3-ethoxy-4-methylpentyl)-N-ethylcarbamimidoyl]amino]propanoate (CID 111718420) is methyl 3-[[N'-(3-ethoxy-4-methylpentyl)-N-ethylcarbamimidoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[N'-(3-ethoxy-4-methylpentyl)-N-ethylcarbamimidoyl]amino]propanoate?
The canonical SMILES for methyl 3-[[N'-(3-ethoxy-4-methylpentyl)-N-ethylcarbamimidoyl]amino]propanoate is CCN/C(=N\CCC(OCC)C(C)C)NCCC(=O)OC.
What is the InChIKey of methyl 3-[[N'-(3-ethoxy-4-methylpentyl)-N-ethylcarbamimidoyl]amino]propanoate?
The InChIKey is CVIHUIXIYCESOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3O3/c1-6-16-15(18-11-9-14(19)20-5)17-10-8-13(12(3)4)21-7-2/h12-13H,6-11H2,1-5H3,(H2,16,17,18).
What are the key properties of methyl 3-[[N'-(3-ethoxy-4-methylpentyl)-N-ethylcarbamimidoyl]amino]propanoate?
methyl 3-[[N'-(3-ethoxy-4-methylpentyl)-N-ethylcarbamimidoyl]amino]propanoate has a molecular weight of 301.43 g/mol, XLogP of 1.56, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[N'-(3-ethoxy-4-methylpentyl)-N-ethylcarbamimidoyl]amino]propanoate is sourced from PubChem (CID 111718420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).