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

C14H17N3O4 — CID 146674628

IUPACethyl 3-hydroxy-2-[N-(phenylcarbamoyl)carbamimidoyl]but-2-enoate
SMILES[H]/N=C(/NC(=O)Nc1ccccc1)C(C(=O)OCC)=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)
InChIKeyNLHAGZHMXVUYKJ-UHFFFAOYSA-N
MW291.31 g/mol
LogP2.18
Rot. Bonds4

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

ethyl 3-hydroxy-2-[N-(phenylcarbamoyl)carbamimidoyl]but-2-enoate (PubChem CID 146674628) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is ethyl 3-hydroxy-2-[N-(phenylcarbamoyl)carbamimidoyl]but-2-enoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-2-[N-(phenylcarbamoyl)carbamimidoyl]but-2-enoate
PubChem CID146674628
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Nameethyl 3-hydroxy-2-[N-(phenylcarbamoyl)carbamimidoyl]but-2-enoate
SMILES[H]/N=C(/NC(=O)Nc1ccccc1)C(C(=O)OCC)=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)
InChIKeyNLHAGZHMXVUYKJ-UHFFFAOYSA-N
XLogP2.18
TPSA111.51 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 52.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 3-hydroxy-2-[N-(phenylcarbamoyl)carbamimidoyl]but-2-enoate?
The IUPAC name of ethyl 3-hydroxy-2-[N-(phenylcarbamoyl)carbamimidoyl]but-2-enoate (CID 146674628) is ethyl 3-hydroxy-2-[N-(phenylcarbamoyl)carbamimidoyl]but-2-enoate.
What is the SMILES notation for ethyl 3-hydroxy-2-[N-(phenylcarbamoyl)carbamimidoyl]but-2-enoate?
The canonical SMILES for ethyl 3-hydroxy-2-[N-(phenylcarbamoyl)carbamimidoyl]but-2-enoate is [H]/N=C(/NC(=O)Nc1ccccc1)C(C(=O)OCC)=C(C)O.
What is the InChIKey of ethyl 3-hydroxy-2-[N-(phenylcarbamoyl)carbamimidoyl]but-2-enoate?
The InChIKey is NLHAGZHMXVUYKJ-UHFFFAOYSA-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).
What are the key properties of ethyl 3-hydroxy-2-[N-(phenylcarbamoyl)carbamimidoyl]but-2-enoate?
ethyl 3-hydroxy-2-[N-(phenylcarbamoyl)carbamimidoyl]but-2-enoate has a molecular weight of 291.31 g/mol, XLogP of 2.18, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-2-[N-(phenylcarbamoyl)carbamimidoyl]but-2-enoate is sourced from PubChem (CID 146674628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).