ethyl (E)-3-hydroxy-2-[(Z)-N'-(phenylcarbamoyl)carbamimidoyl]but-2-enoate

C14H17N3O4 — CID 135402594

IUPACethyl (E)-3-hydroxy-2-[(Z)-N'-(phenylcarbamoyl)carbamimidoyl]but-2-enoate
SMILESCCOC(=O)C(/C(N)=N/C(=O)Nc1ccccc1)=C(\C)O
InChIInChI=1S/C14H17N3O4/c1-3-21-13(19)11(9(2)18)12(15)17-14(20)16-10-7-5-4-6-8-10/h4-8,18H,3H2,1-2H3,(H3,15,16,17,20)/b11-9+
InChIKeyNLHAGZHMXVUYKJ-PKNBQFBNSA-N
MW291.31 g/mol
LogP1.97
Rot. Bonds4

About ethyl (E)-3-hydroxy-2-[(Z)-N'-(phenylcarbamoyl)carbamimidoyl]but-2-enoate

ethyl (E)-3-hydroxy-2-[(Z)-N'-(phenylcarbamoyl)carbamimidoyl]but-2-enoate (PubChem CID 135402594) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is ethyl (E)-3-hydroxy-2-[(Z)-N'-(phenylcarbamoyl)carbamimidoyl]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-hydroxy-2-[(Z)-N'-(phenylcarbamoyl)carbamimidoyl]but-2-enoate
PubChem CID135402594
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Nameethyl (E)-3-hydroxy-2-[(Z)-N'-(phenylcarbamoyl)carbamimidoyl]but-2-enoate
SMILESCCOC(=O)C(/C(N)=N/C(=O)Nc1ccccc1)=C(\C)O
InChIInChI=1S/C14H17N3O4/c1-3-21-13(19)11(9(2)18)12(15)17-14(20)16-10-7-5-4-6-8-10/h4-8,18H,3H2,1-2H3,(H3,15,16,17,20)/b11-9+
InChIKeyNLHAGZHMXVUYKJ-PKNBQFBNSA-N
XLogP1.97
TPSA114.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.97
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-hydroxy-2-[(Z)-N'-(phenylcarbamoyl)carbamimidoyl]but-2-enoate?
The IUPAC name of ethyl (E)-3-hydroxy-2-[(Z)-N'-(phenylcarbamoyl)carbamimidoyl]but-2-enoate (CID 135402594) is ethyl (E)-3-hydroxy-2-[(Z)-N'-(phenylcarbamoyl)carbamimidoyl]but-2-enoate.
What is the SMILES notation for ethyl (E)-3-hydroxy-2-[(Z)-N'-(phenylcarbamoyl)carbamimidoyl]but-2-enoate?
The canonical SMILES for ethyl (E)-3-hydroxy-2-[(Z)-N'-(phenylcarbamoyl)carbamimidoyl]but-2-enoate is CCOC(=O)C(/C(N)=N/C(=O)Nc1ccccc1)=C(\C)O.
What is the InChIKey of ethyl (E)-3-hydroxy-2-[(Z)-N'-(phenylcarbamoyl)carbamimidoyl]but-2-enoate?
The InChIKey is NLHAGZHMXVUYKJ-PKNBQFBNSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-3-21-13(19)11(9(2)18)12(15)17-14(20)16-10-7-5-4-6-8-10/h4-8,18H,3H2,1-2H3,(H3,15,16,17,20)/b11-9+.
What are the key properties of ethyl (E)-3-hydroxy-2-[(Z)-N'-(phenylcarbamoyl)carbamimidoyl]but-2-enoate?
ethyl (E)-3-hydroxy-2-[(Z)-N'-(phenylcarbamoyl)carbamimidoyl]but-2-enoate has a molecular weight of 291.31 g/mol, XLogP of 1.97, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-hydroxy-2-[(Z)-N'-(phenylcarbamoyl)carbamimidoyl]but-2-enoate is sourced from PubChem (CID 135402594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).