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

C15H18N2O3 — CID 87390642

IUPACethyl (E)-3-[2-cyclopropyl-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(/C(N)=N\O)cc1C1CC1
InChIInChI=1S/C15H18N2O3/c1-2-20-14(18)8-7-11-5-6-12(15(16)17-19)9-13(11)10-3-4-10/h5-10,19H,2-4H2,1H3,(H2,16,17)/b8-7+
InChIKeyGUJOZOXLIIUABV-BQYQJAHWSA-N
MW274.32 g/mol
LogP2.23
Rot. Bonds5

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

ethyl (E)-3-[2-cyclopropyl-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]prop-2-enoate (PubChem CID 87390642) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is ethyl (E)-3-[2-cyclopropyl-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[2-cyclopropyl-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]prop-2-enoate
PubChem CID87390642
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Nameethyl (E)-3-[2-cyclopropyl-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(/C(N)=N\O)cc1C1CC1
InChIInChI=1S/C15H18N2O3/c1-2-20-14(18)8-7-11-5-6-12(15(16)17-19)9-13(11)10-3-4-10/h5-10,19H,2-4H2,1H3,(H2,16,17)/b8-7+
InChIKeyGUJOZOXLIIUABV-BQYQJAHWSA-N
XLogP2.23
TPSA84.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[2-cyclopropyl-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[2-cyclopropyl-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]prop-2-enoate (CID 87390642) is ethyl (E)-3-[2-cyclopropyl-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[2-cyclopropyl-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[2-cyclopropyl-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(/C(N)=N\O)cc1C1CC1.
What is the InChIKey of ethyl (E)-3-[2-cyclopropyl-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]prop-2-enoate?
The InChIKey is GUJOZOXLIIUABV-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-2-20-14(18)8-7-11-5-6-12(15(16)17-19)9-13(11)10-3-4-10/h5-10,19H,2-4H2,1H3,(H2,16,17)/b8-7+.
What are the key properties of ethyl (E)-3-[2-cyclopropyl-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]prop-2-enoate?
ethyl (E)-3-[2-cyclopropyl-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]prop-2-enoate has a molecular weight of 274.32 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[2-cyclopropyl-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]prop-2-enoate is sourced from PubChem (CID 87390642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).