(4-carbamimidoylphenyl) 2-cyclohexylideneacetate

C15H18N2O2 — CID 19840940

IUPAC(4-carbamimidoylphenyl) 2-cyclohexylideneacetate
SMILES[H]/N=C(\N)c1ccc(OC(=O)C=C2CCCCC2)cc1
InChIInChI=1S/C15H18N2O2/c16-15(17)12-6-8-13(9-7-12)19-14(18)10-11-4-2-1-3-5-11/h6-10H,1-5H2,(H3,16,17)
InChIKeyBTWQACKFEKNTEX-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.77
Rot. Bonds3

About (4-carbamimidoylphenyl) 2-cyclohexylideneacetate

(4-carbamimidoylphenyl) 2-cyclohexylideneacetate (PubChem CID 19840940) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is (4-carbamimidoylphenyl) 2-cyclohexylideneacetate.

Molecular Properties

Compound Name(4-carbamimidoylphenyl) 2-cyclohexylideneacetate
PubChem CID19840940
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name(4-carbamimidoylphenyl) 2-cyclohexylideneacetate
SMILES[H]/N=C(\N)c1ccc(OC(=O)C=C2CCCCC2)cc1
InChIInChI=1S/C15H18N2O2/c16-15(17)12-6-8-13(9-7-12)19-14(18)10-11-4-2-1-3-5-11/h6-10H,1-5H2,(H3,16,17)
InChIKeyBTWQACKFEKNTEX-UHFFFAOYSA-N
XLogP2.77
TPSA76.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.77
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-carbamimidoylphenyl) (E)-3-phenylprop-2-enoate
CID 6438970
(4-carbamimidoylphenyl) 4-methoxybenzoate;hydrochloride
CID 138961462
4-aminooxybenzenecarboximidamide
CID 10441869
(4-carbamimidoylphenyl) (E)-3-(furan-2-yl)prop-2-enoate
CID 21272949
4-[(E)-[(3E)-3-[(4-carbamimidoylphenyl)methylidene]-2-oxocyclodecylidene]methyl]benzenecarboximidamide
CID 11796080
(4-carbamimidoylphenyl) 2-fluorobenzoate
CID 10445218
(4-carbamimidoylphenyl) benzoate;2,2,2-trifluoroacetic acid
CID 167762216
5-[4-(4-carbamimidoylphenoxy)carbonylphenyl]penta-2,4-dienoic acid
CID 152782055
N-[(4-carbamimidoylphenyl)methyl]piperidine-1-carboxamide
CID 79155826
4-[3-(4-carbamimidoylphenyl)-2-oxopropyl]benzenecarboximidamide
CID 153102323
4-[[4-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]benzenecarboximidamide;methane
CID 161112303
(2R)-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 124583849

Frequently Asked Questions

What is the IUPAC name of (4-carbamimidoylphenyl) 2-cyclohexylideneacetate?
The IUPAC name of (4-carbamimidoylphenyl) 2-cyclohexylideneacetate (CID 19840940) is (4-carbamimidoylphenyl) 2-cyclohexylideneacetate.
What is the SMILES notation for (4-carbamimidoylphenyl) 2-cyclohexylideneacetate?
The canonical SMILES for (4-carbamimidoylphenyl) 2-cyclohexylideneacetate is [H]/N=C(\N)c1ccc(OC(=O)C=C2CCCCC2)cc1.
What is the InChIKey of (4-carbamimidoylphenyl) 2-cyclohexylideneacetate?
The InChIKey is BTWQACKFEKNTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c16-15(17)12-6-8-13(9-7-12)19-14(18)10-11-4-2-1-3-5-11/h6-10H,1-5H2,(H3,16,17).
What are the key properties of (4-carbamimidoylphenyl) 2-cyclohexylideneacetate?
(4-carbamimidoylphenyl) 2-cyclohexylideneacetate has a molecular weight of 258.32 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbamimidoylphenyl) 2-cyclohexylideneacetate is sourced from PubChem (CID 19840940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).