ethyl 2-(N,N'-diphenylcarbamimidoyl)-3-hydroxybut-2-enoate

C19H20N2O3 — CID 135496505

IUPACethyl 2-(N,N'-diphenylcarbamimidoyl)-3-hydroxybut-2-enoate
SMILESCCOC(=O)C(=C(C)O)/C(=N\c1ccccc1)Nc1ccccc1
InChIInChI=1S/C19H20N2O3/c1-3-24-19(23)17(14(2)22)18(20-15-10-6-4-7-11-15)21-16-12-8-5-9-13-16/h4-13,22H,3H2,1-2H3,(H,20,21)
InChIKeySHRDBBJQYMVDPX-UHFFFAOYSA-N
MW324.38 g/mol
LogP4.22
Rot. Bonds5

About ethyl 2-(N,N'-diphenylcarbamimidoyl)-3-hydroxybut-2-enoate

ethyl 2-(N,N'-diphenylcarbamimidoyl)-3-hydroxybut-2-enoate (PubChem CID 135496505) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is ethyl 2-(N,N'-diphenylcarbamimidoyl)-3-hydroxybut-2-enoate.

Molecular Properties

Compound Nameethyl 2-(N,N'-diphenylcarbamimidoyl)-3-hydroxybut-2-enoate
PubChem CID135496505
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Nameethyl 2-(N,N'-diphenylcarbamimidoyl)-3-hydroxybut-2-enoate
SMILESCCOC(=O)C(=C(C)O)/C(=N\c1ccccc1)Nc1ccccc1
InChIInChI=1S/C19H20N2O3/c1-3-24-19(23)17(14(2)22)18(20-15-10-6-4-7-11-15)21-16-12-8-5-9-13-16/h4-13,22H,3H2,1-2H3,(H,20,21)
InChIKeySHRDBBJQYMVDPX-UHFFFAOYSA-N
XLogP4.22
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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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Cambridge id 5359325
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Ethyl 5-amino-4-anilino-2-iminopyrrole-3-carboxylate
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CID 137292169

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(N,N'-diphenylcarbamimidoyl)-3-hydroxybut-2-enoate?
The IUPAC name of ethyl 2-(N,N'-diphenylcarbamimidoyl)-3-hydroxybut-2-enoate (CID 135496505) is ethyl 2-(N,N'-diphenylcarbamimidoyl)-3-hydroxybut-2-enoate.
What is the SMILES notation for ethyl 2-(N,N'-diphenylcarbamimidoyl)-3-hydroxybut-2-enoate?
The canonical SMILES for ethyl 2-(N,N'-diphenylcarbamimidoyl)-3-hydroxybut-2-enoate is CCOC(=O)C(=C(C)O)/C(=N\c1ccccc1)Nc1ccccc1.
What is the InChIKey of ethyl 2-(N,N'-diphenylcarbamimidoyl)-3-hydroxybut-2-enoate?
The InChIKey is SHRDBBJQYMVDPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-3-24-19(23)17(14(2)22)18(20-15-10-6-4-7-11-15)21-16-12-8-5-9-13-16/h4-13,22H,3H2,1-2H3,(H,20,21).
What are the key properties of ethyl 2-(N,N'-diphenylcarbamimidoyl)-3-hydroxybut-2-enoate?
ethyl 2-(N,N'-diphenylcarbamimidoyl)-3-hydroxybut-2-enoate has a molecular weight of 324.38 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(N,N'-diphenylcarbamimidoyl)-3-hydroxybut-2-enoate is sourced from PubChem (CID 135496505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).