cyclohexyl 2-carbamimidoylbenzoate

C14H18N2O2 — CID 154364021

IUPACcyclohexyl 2-carbamimidoylbenzoate
SMILES[H]/N=C(\N)c1ccccc1C(=O)OC1CCCCC1
InChIInChI=1S/C14H18N2O2/c15-13(16)11-8-4-5-9-12(11)14(17)18-10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2,(H3,15,16)
InChIKeyDGLYRTHPDHYPFD-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.46
Rot. Bonds3

About cyclohexyl 2-carbamimidoylbenzoate

cyclohexyl 2-carbamimidoylbenzoate (PubChem CID 154364021) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is cyclohexyl 2-carbamimidoylbenzoate.

Molecular Properties

Compound Namecyclohexyl 2-carbamimidoylbenzoate
PubChem CID154364021
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Namecyclohexyl 2-carbamimidoylbenzoate
SMILES[H]/N=C(\N)c1ccccc1C(=O)OC1CCCCC1
InChIInChI=1S/C14H18N2O2/c15-13(16)11-8-4-5-9-12(11)14(17)18-10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2,(H3,15,16)
InChIKeyDGLYRTHPDHYPFD-UHFFFAOYSA-N
XLogP2.46
TPSA76.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.46
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

dicyclohexyl benzene-1,2-dicarboxylate;methane
CID 160634913
cyclohexyl 2-aminobenzoate
CID 24510
2-(cycloheptyloxymethyl)benzenecarboximidamide
CID 61070841
dicyclohexyl benzene-1,2-dicarboxylate;2-methoxy-2-methylpropane
CID 67920128
cyclopentyl 2-aminobenzoate;hydrochloride
CID 138987389
1-O-cyclohexyl 2-O-(2-methylphenyl) benzene-1,2-dicarboxylate
CID 6423695
2-O-cyclohexyl 1-O-undecyl benzene-1,2-dicarboxylate
CID 174739456
cycloheptyl 3-amino-2-hydroxybenzoate
CID 113386635
cyclohexyl 2-(trifluoromethyl)benzoate
CID 599398
cyclohexyl 2-formyloxybenzoate
CID 54103583
cyclohexyl 2-(methylamino)benzoate
CID 61278808
2-cyclohexyloxy-3-methoxybenzenecarboximidamide
CID 82253454

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-carbamimidoylbenzoate?
The IUPAC name of cyclohexyl 2-carbamimidoylbenzoate (CID 154364021) is cyclohexyl 2-carbamimidoylbenzoate.
What is the SMILES notation for cyclohexyl 2-carbamimidoylbenzoate?
The canonical SMILES for cyclohexyl 2-carbamimidoylbenzoate is [H]/N=C(\N)c1ccccc1C(=O)OC1CCCCC1.
What is the InChIKey of cyclohexyl 2-carbamimidoylbenzoate?
The InChIKey is DGLYRTHPDHYPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c15-13(16)11-8-4-5-9-12(11)14(17)18-10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2,(H3,15,16).
What are the key properties of cyclohexyl 2-carbamimidoylbenzoate?
cyclohexyl 2-carbamimidoylbenzoate has a molecular weight of 246.31 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-carbamimidoylbenzoate is sourced from PubChem (CID 154364021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).