ethyl (E)-3-[4-(N'-cyclohexylcarbamimidoyl)phenyl]prop-2-enoate

C18H24N2O2 — CID 102045523

IUPACethyl (E)-3-[4-(N'-cyclohexylcarbamimidoyl)phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(/C(N)=N/C2CCCCC2)cc1
InChIInChI=1S/C18H24N2O2/c1-2-22-17(21)13-10-14-8-11-15(12-9-14)18(19)20-16-6-4-3-5-7-16/h8-13,16H,2-7H2,1H3,(H2,19,20)/b13-10+
InChIKeyGLWWNZPXWGLAAS-JLHYYAGUSA-N
MW300.40 g/mol
LogP3.30
Rot. Bonds5

About ethyl (E)-3-[4-(N'-cyclohexylcarbamimidoyl)phenyl]prop-2-enoate

ethyl (E)-3-[4-(N'-cyclohexylcarbamimidoyl)phenyl]prop-2-enoate (PubChem CID 102045523) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is ethyl (E)-3-[4-(N'-cyclohexylcarbamimidoyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-(N'-cyclohexylcarbamimidoyl)phenyl]prop-2-enoate
PubChem CID102045523
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Nameethyl (E)-3-[4-(N'-cyclohexylcarbamimidoyl)phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(/C(N)=N/C2CCCCC2)cc1
InChIInChI=1S/C18H24N2O2/c1-2-22-17(21)13-10-14-8-11-15(12-9-14)18(19)20-16-6-4-3-5-7-16/h8-13,16H,2-7H2,1H3,(H2,19,20)/b13-10+
InChIKeyGLWWNZPXWGLAAS-JLHYYAGUSA-N
XLogP3.30
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.30
H-Bond Donors ≤ 51
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'}

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Related Compounds

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ethyl 3-(3,4-diaminophenyl)prop-2-enoate
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ethyl (Z)-3-(4-methylsulfonylphenyl)prop-2-enoate
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CID 142646014

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-(N'-cyclohexylcarbamimidoyl)phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-(N'-cyclohexylcarbamimidoyl)phenyl]prop-2-enoate (CID 102045523) is ethyl (E)-3-[4-(N'-cyclohexylcarbamimidoyl)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-(N'-cyclohexylcarbamimidoyl)phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-(N'-cyclohexylcarbamimidoyl)phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(/C(N)=N/C2CCCCC2)cc1.
What is the InChIKey of ethyl (E)-3-[4-(N'-cyclohexylcarbamimidoyl)phenyl]prop-2-enoate?
The InChIKey is GLWWNZPXWGLAAS-JLHYYAGUSA-N. The full InChI is InChI=1S/C18H24N2O2/c1-2-22-17(21)13-10-14-8-11-15(12-9-14)18(19)20-16-6-4-3-5-7-16/h8-13,16H,2-7H2,1H3,(H2,19,20)/b13-10+.
What are the key properties of ethyl (E)-3-[4-(N'-cyclohexylcarbamimidoyl)phenyl]prop-2-enoate?
ethyl (E)-3-[4-(N'-cyclohexylcarbamimidoyl)phenyl]prop-2-enoate has a molecular weight of 300.40 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-(N'-cyclohexylcarbamimidoyl)phenyl]prop-2-enoate is sourced from PubChem (CID 102045523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).