methyl 2-[carbamimidoyl(methyl)amino]cyclohexane-1-carboxylate

C10H19N3O2 — CID 68909448

IUPACmethyl 2-[carbamimidoyl(methyl)amino]cyclohexane-1-carboxylate
SMILES[H]/N=C(\N)N(C)C1CCCCC1C(=O)OC
InChIInChI=1S/C10H19N3O2/c1-13(10(11)12)8-6-4-3-5-7(8)9(14)15-2/h7-8H,3-6H2,1-2H3,(H3,11,12)
InChIKeyJPDLYHUJILWNCS-UHFFFAOYSA-N
MW213.28 g/mol
LogP0.54
Rot. Bonds2

About methyl 2-[carbamimidoyl(methyl)amino]cyclohexane-1-carboxylate

methyl 2-[carbamimidoyl(methyl)amino]cyclohexane-1-carboxylate (PubChem CID 68909448) has the molecular formula C10H19N3O2 and a molecular weight of 213.28 g/mol. Its IUPAC name is methyl 2-[carbamimidoyl(methyl)amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[carbamimidoyl(methyl)amino]cyclohexane-1-carboxylate
PubChem CID68909448
Molecular FormulaC10H19N3O2
Molecular Weight213.28 g/mol
Exact Mass213.15
IUPAC Namemethyl 2-[carbamimidoyl(methyl)amino]cyclohexane-1-carboxylate
SMILES[H]/N=C(\N)N(C)C1CCCCC1C(=O)OC
InChIInChI=1S/C10H19N3O2/c1-13(10(11)12)8-6-4-3-5-7(8)9(14)15-2/h7-8H,3-6H2,1-2H3,(H3,11,12)
InChIKeyJPDLYHUJILWNCS-UHFFFAOYSA-N
XLogP0.54
TPSA79.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 50.54
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 methyl 2-[carbamimidoyl(methyl)amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 2-[carbamimidoyl(methyl)amino]cyclohexane-1-carboxylate (CID 68909448) is methyl 2-[carbamimidoyl(methyl)amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 2-[carbamimidoyl(methyl)amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 2-[carbamimidoyl(methyl)amino]cyclohexane-1-carboxylate is [H]/N=C(\N)N(C)C1CCCCC1C(=O)OC.
What is the InChIKey of methyl 2-[carbamimidoyl(methyl)amino]cyclohexane-1-carboxylate?
The InChIKey is JPDLYHUJILWNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O2/c1-13(10(11)12)8-6-4-3-5-7(8)9(14)15-2/h7-8H,3-6H2,1-2H3,(H3,11,12).
What are the key properties of methyl 2-[carbamimidoyl(methyl)amino]cyclohexane-1-carboxylate?
methyl 2-[carbamimidoyl(methyl)amino]cyclohexane-1-carboxylate has a molecular weight of 213.28 g/mol, XLogP of 0.54, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[carbamimidoyl(methyl)amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 68909448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).