methyl 3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanoate

C11H23N3O2 — CID 111178828

IUPACmethyl 3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanoate
SMILESCCN/C(=N\CC(C)C)NCCC(=O)OC
InChIInChI=1S/C11H23N3O2/c1-5-12-11(14-8-9(2)3)13-7-6-10(15)16-4/h9H,5-8H2,1-4H3,(H2,12,13,14)
InChIKeyRNNUTWNFPKTGJY-UHFFFAOYSA-N
MW229.32 g/mol
LogP0.76
Rot. Bonds6

About methyl 3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanoate

methyl 3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanoate (PubChem CID 111178828) has the molecular formula C11H23N3O2 and a molecular weight of 229.32 g/mol. Its IUPAC name is methyl 3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanoate
PubChem CID111178828
Molecular FormulaC11H23N3O2
Molecular Weight229.32 g/mol
Exact Mass229.18
IUPAC Namemethyl 3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanoate
SMILESCCN/C(=N\CC(C)C)NCCC(=O)OC
InChIInChI=1S/C11H23N3O2/c1-5-12-11(14-8-9(2)3)13-7-6-10(15)16-4/h9H,5-8H2,1-4H3,(H2,12,13,14)
InChIKeyRNNUTWNFPKTGJY-UHFFFAOYSA-N
XLogP0.76
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 50.76
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

propan-2-yl 3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanoate;hydroiodide
CID 111178889
N-butan-2-yl-3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanamide
CID 111179527
methyl 3-[[N'-[2-[di(propan-2-yl)amino]ethyl]-N-ethylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111248544
ethyl 7-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]heptanoate;hydroiodide
CID 111180716
methyl 3-[(N-ethyl-N'-pentylcarbamimidoyl)amino]propanoate;hydroiodide
CID 111128892
methyl 3-[[N'-(3-ethoxy-4-methylpentyl)-N-ethylcarbamimidoyl]amino]propanoate
CID 111718420
1-ethyl-2-(2-methylpropyl)-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111178595
methyl 5-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]pentanoate;hydroiodide
CID 111715794
1-ethyl-3-(2-ethylsulfonylethyl)-2-(2-methylpropyl)guanidine
CID 111178742
propan-2-yl 3-[[N-ethyl-N'-(2-methoxyethyl)carbamimidoyl]amino]propanoate
CID 110941130
cyclopentyl 4-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]butanoate
CID 111828233
methyl 7-[[ethylamino-(3-methylbutylamino)methylidene]amino]heptanoate;hydroiodide
CID 110979152

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanoate?
The IUPAC name of methyl 3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanoate (CID 111178828) is methyl 3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanoate?
The canonical SMILES for methyl 3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanoate is CCN/C(=N\CC(C)C)NCCC(=O)OC.
What is the InChIKey of methyl 3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanoate?
The InChIKey is RNNUTWNFPKTGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O2/c1-5-12-11(14-8-9(2)3)13-7-6-10(15)16-4/h9H,5-8H2,1-4H3,(H2,12,13,14).
What are the key properties of methyl 3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanoate?
methyl 3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanoate has a molecular weight of 229.32 g/mol, XLogP of 0.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanoate is sourced from PubChem (CID 111178828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).