ethyl 2-[(N'-methylcarbamimidoyl)amino]cyclohexane-1-carboxylate

C11H21N3O2 — CID 68912343

IUPACethyl 2-[(N'-methylcarbamimidoyl)amino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCCCC1N/C(N)=N/C
InChIInChI=1S/C11H21N3O2/c1-3-16-10(15)8-6-4-5-7-9(8)14-11(12)13-2/h8-9H,3-7H2,1-2H3,(H3,12,13,14)
InChIKeyUEXOCSLWOWUBCR-UHFFFAOYSA-N
MW227.31 g/mol
LogP0.64
Rot. Bonds3

About ethyl 2-[(N'-methylcarbamimidoyl)amino]cyclohexane-1-carboxylate

ethyl 2-[(N'-methylcarbamimidoyl)amino]cyclohexane-1-carboxylate (PubChem CID 68912343) has the molecular formula C11H21N3O2 and a molecular weight of 227.31 g/mol. Its IUPAC name is ethyl 2-[(N'-methylcarbamimidoyl)amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(N'-methylcarbamimidoyl)amino]cyclohexane-1-carboxylate
PubChem CID68912343
Molecular FormulaC11H21N3O2
Molecular Weight227.31 g/mol
Exact Mass227.16
IUPAC Nameethyl 2-[(N'-methylcarbamimidoyl)amino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCCCC1N/C(N)=N/C
InChIInChI=1S/C11H21N3O2/c1-3-16-10(15)8-6-4-5-7-9(8)14-11(12)13-2/h8-9H,3-7H2,1-2H3,(H3,12,13,14)
InChIKeyUEXOCSLWOWUBCR-UHFFFAOYSA-N
XLogP0.64
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 50.64
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(N'-methylcarbamimidoyl)amino]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 2-[(N'-methylcarbamimidoyl)amino]cyclohexane-1-carboxylate (CID 68912343) is ethyl 2-[(N'-methylcarbamimidoyl)amino]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 2-[(N'-methylcarbamimidoyl)amino]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 2-[(N'-methylcarbamimidoyl)amino]cyclohexane-1-carboxylate is CCOC(=O)C1CCCCC1N/C(N)=N/C.
What is the InChIKey of ethyl 2-[(N'-methylcarbamimidoyl)amino]cyclohexane-1-carboxylate?
The InChIKey is UEXOCSLWOWUBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O2/c1-3-16-10(15)8-6-4-5-7-9(8)14-11(12)13-2/h8-9H,3-7H2,1-2H3,(H3,12,13,14).
What are the key properties of ethyl 2-[(N'-methylcarbamimidoyl)amino]cyclohexane-1-carboxylate?
ethyl 2-[(N'-methylcarbamimidoyl)amino]cyclohexane-1-carboxylate has a molecular weight of 227.31 g/mol, XLogP of 0.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(N'-methylcarbamimidoyl)amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 68912343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).