ethyl 4-[[N-ethyl-N'-(2-methoxy-2-methylpropyl)carbamimidoyl]amino]butanoate

C14H29N3O3 — CID 111607873

IUPACethyl 4-[[N-ethyl-N'-(2-methoxy-2-methylpropyl)carbamimidoyl]amino]butanoate
SMILESCCN/C(=N\CC(C)(C)OC)NCCCC(=O)OCC
InChIInChI=1S/C14H29N3O3/c1-6-15-13(17-11-14(3,4)19-5)16-10-8-9-12(18)20-7-2/h6-11H2,1-5H3,(H2,15,16,17)
InChIKeyYGSBOKPJSLZEHJ-UHFFFAOYSA-N
MW287.40 g/mol
LogP1.31
Rot. Bonds9

About ethyl 4-[[N-ethyl-N'-(2-methoxy-2-methylpropyl)carbamimidoyl]amino]butanoate

ethyl 4-[[N-ethyl-N'-(2-methoxy-2-methylpropyl)carbamimidoyl]amino]butanoate (PubChem CID 111607873) has the molecular formula C14H29N3O3 and a molecular weight of 287.40 g/mol. Its IUPAC name is ethyl 4-[[N-ethyl-N'-(2-methoxy-2-methylpropyl)carbamimidoyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[N-ethyl-N'-(2-methoxy-2-methylpropyl)carbamimidoyl]amino]butanoate
PubChem CID111607873
Molecular FormulaC14H29N3O3
Molecular Weight287.40 g/mol
Exact Mass287.22
IUPAC Nameethyl 4-[[N-ethyl-N'-(2-methoxy-2-methylpropyl)carbamimidoyl]amino]butanoate
SMILESCCN/C(=N\CC(C)(C)OC)NCCCC(=O)OCC
InChIInChI=1S/C14H29N3O3/c1-6-15-13(17-11-14(3,4)19-5)16-10-8-9-12(18)20-7-2/h6-11H2,1-5H3,(H2,15,16,17)
InChIKeyYGSBOKPJSLZEHJ-UHFFFAOYSA-N
XLogP1.31
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 51.31
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 ethyl 4-[[N-ethyl-N'-(2-methoxy-2-methylpropyl)carbamimidoyl]amino]butanoate with MolForge

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Related Compounds

1-[3-(dimethylamino)propyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine
CID 111608209
1-amino-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine
CID 104888774
1-ethyl-3-[3-(methanesulfonamido)propyl]-2-(2-methoxy-2-methylpropyl)guanidine
CID 111605245
1-ethyl-3-(2-methoxyethyl)-2-(2-methoxy-2-methylpropyl)guanidine
CID 111606699
ethyl 7-[[N-ethyl-N'-(2-methoxy-3,3-dimethylbutyl)carbamimidoyl]amino]heptanoate;hydroiodide
CID 111709892
ethyl 7-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 111606744
ethyl 7-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]heptanoate;hydroiodide
CID 111180716
1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
CID 111606692
ethyl 4-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]butanoate;hydroiodide
CID 111183903
ethyl 7-[[N'-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-N-ethylcarbamimidoyl]amino]heptanoate
CID 111660273
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-(3-phenoxypropyl)guanidine
CID 111605681
ethyl 4-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]butanoate;hydroiodide
CID 111636706

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-ethyl-N'-(2-methoxy-2-methylpropyl)carbamimidoyl]amino]butanoate?
The IUPAC name of ethyl 4-[[N-ethyl-N'-(2-methoxy-2-methylpropyl)carbamimidoyl]amino]butanoate (CID 111607873) is ethyl 4-[[N-ethyl-N'-(2-methoxy-2-methylpropyl)carbamimidoyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[N-ethyl-N'-(2-methoxy-2-methylpropyl)carbamimidoyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[N-ethyl-N'-(2-methoxy-2-methylpropyl)carbamimidoyl]amino]butanoate is CCN/C(=N\CC(C)(C)OC)NCCCC(=O)OCC.
What is the InChIKey of ethyl 4-[[N-ethyl-N'-(2-methoxy-2-methylpropyl)carbamimidoyl]amino]butanoate?
The InChIKey is YGSBOKPJSLZEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3O3/c1-6-15-13(17-11-14(3,4)19-5)16-10-8-9-12(18)20-7-2/h6-11H2,1-5H3,(H2,15,16,17).
What are the key properties of ethyl 4-[[N-ethyl-N'-(2-methoxy-2-methylpropyl)carbamimidoyl]amino]butanoate?
ethyl 4-[[N-ethyl-N'-(2-methoxy-2-methylpropyl)carbamimidoyl]amino]butanoate has a molecular weight of 287.40 g/mol, XLogP of 1.31, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N-ethyl-N'-(2-methoxy-2-methylpropyl)carbamimidoyl]amino]butanoate is sourced from PubChem (CID 111607873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).