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

C11H21N3O2 — CID 68912340

IUPACethyl 2-[carbamimidoyl(methyl)amino]cyclohexane-1-carboxylate
SMILES[H]/N=C(\N)N(C)C1CCCCC1C(=O)OCC
InChIInChI=1S/C11H21N3O2/c1-3-16-10(15)8-6-4-5-7-9(8)14(2)11(12)13/h8-9H,3-7H2,1-2H3,(H3,12,13)
InChIKeyQQXBLXQUGSSSRG-UHFFFAOYSA-N
MW227.31 g/mol
LogP0.93
Rot. Bonds3

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

ethyl 2-[carbamimidoyl(methyl)amino]cyclohexane-1-carboxylate (PubChem CID 68912340) has the molecular formula C11H21N3O2 and a molecular weight of 227.31 g/mol. Its IUPAC name is ethyl 2-[carbamimidoyl(methyl)amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[carbamimidoyl(methyl)amino]cyclohexane-1-carboxylate
PubChem CID68912340
Molecular FormulaC11H21N3O2
Molecular Weight227.31 g/mol
Exact Mass227.16
IUPAC Nameethyl 2-[carbamimidoyl(methyl)amino]cyclohexane-1-carboxylate
SMILES[H]/N=C(\N)N(C)C1CCCCC1C(=O)OCC
InChIInChI=1S/C11H21N3O2/c1-3-16-10(15)8-6-4-5-7-9(8)14(2)11(12)13/h8-9H,3-7H2,1-2H3,(H3,12,13)
InChIKeyQQXBLXQUGSSSRG-UHFFFAOYSA-N
XLogP0.93
TPSA79.41 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 ≤ 50.93
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

methyl 2-[carbamimidoyl(methyl)amino]cyclohexane-1-carboxylate
CID 68909448
ethyl 2-(hydroxymethyl)cyclohexane-1-carboxylate
CID 69116253
trans-ethyl (1R,2R)-2-hydroxycyclohexane-1-carboxylate
CID 1268212
trans-ethyl (1S,2S)-2-methylcyclohexane-1-carboxylate
CID 28766550
ethyl 2-tert-butylcyclohexane-1-carboxylate
CID 67415687
cis-ethyl (1R,2R)-2-ethylcyclopentane-1-carboxylate
CID 101471525
cis-(1R,2S)-2-ethoxycarbonylcyclohexane-1-carboxylate
CID 71423369
[(1S,2S)-2-ethoxycarbonylcyclohexyl]azanium
CID 6946484
ethyl 2-iodocyclohexane-1-carboxylate
CID 153229288
cis-ethyl (1S,2R)-2-(C-ethoxycarbonimidoyl)cyclopropane-1-carboxylate
CID 138040639
cis-ethyl (1R,2S)-2-methoxycyclohexane-1-carboxylate
CID 57224472
methyl 2-(dimethylamino)cyclohexane-1-carboxylate
CID 130193597

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[carbamimidoyl(methyl)amino]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 2-[carbamimidoyl(methyl)amino]cyclohexane-1-carboxylate (CID 68912340) is ethyl 2-[carbamimidoyl(methyl)amino]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 2-[carbamimidoyl(methyl)amino]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 2-[carbamimidoyl(methyl)amino]cyclohexane-1-carboxylate is [H]/N=C(\N)N(C)C1CCCCC1C(=O)OCC.
What is the InChIKey of ethyl 2-[carbamimidoyl(methyl)amino]cyclohexane-1-carboxylate?
The InChIKey is QQXBLXQUGSSSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O2/c1-3-16-10(15)8-6-4-5-7-9(8)14(2)11(12)13/h8-9H,3-7H2,1-2H3,(H3,12,13).
What are the key properties of ethyl 2-[carbamimidoyl(methyl)amino]cyclohexane-1-carboxylate?
ethyl 2-[carbamimidoyl(methyl)amino]cyclohexane-1-carboxylate has a molecular weight of 227.31 g/mol, XLogP of 0.93, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[carbamimidoyl(methyl)amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 68912340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).