ethyl 3-[2-ethyl-4-[(Z)-N'-hydroxycarbamimidoyl]-6-methylphenyl]prop-2-enoate

C15H20N2O3 — CID 141267766

IUPACethyl 3-[2-ethyl-4-[(Z)-N'-hydroxycarbamimidoyl]-6-methylphenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1c(C)cc(/C(N)=N/O)cc1CC
InChIInChI=1S/C15H20N2O3/c1-4-11-9-12(15(16)17-19)8-10(3)13(11)6-7-14(18)20-5-2/h6-9,19H,4-5H2,1-3H3,(H2,16,17)
InChIKeyBIOPQESBBCEFNN-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.23
Rot. Bonds5

About ethyl 3-[2-ethyl-4-[(Z)-N'-hydroxycarbamimidoyl]-6-methylphenyl]prop-2-enoate

ethyl 3-[2-ethyl-4-[(Z)-N'-hydroxycarbamimidoyl]-6-methylphenyl]prop-2-enoate (PubChem CID 141267766) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is ethyl 3-[2-ethyl-4-[(Z)-N'-hydroxycarbamimidoyl]-6-methylphenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[2-ethyl-4-[(Z)-N'-hydroxycarbamimidoyl]-6-methylphenyl]prop-2-enoate
PubChem CID141267766
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Nameethyl 3-[2-ethyl-4-[(Z)-N'-hydroxycarbamimidoyl]-6-methylphenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1c(C)cc(/C(N)=N/O)cc1CC
InChIInChI=1S/C15H20N2O3/c1-4-11-9-12(15(16)17-19)8-10(3)13(11)6-7-14(18)20-5-2/h6-9,19H,4-5H2,1-3H3,(H2,16,17)
InChIKeyBIOPQESBBCEFNN-UHFFFAOYSA-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 ≤ 500276.34
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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Related Compounds

ethyl 3-(4-bromo-2,6-dimethylphenyl)prop-2-enoate
CID 169481177
ethyl (E)-3-[2-cyclopropyl-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]prop-2-enoate
CID 87390642
methyl (E)-4-[4-[(Z)-N'-hydroxycarbamimidoyl]-2,6-dimethylphenyl]but-2-enoate
CID 58502518
ethyl 3-(2,3,5,6-tetrafluorophenyl)prop-2-enoate
CID 169480514
ethyl (Z)-3-(2,3,5,6-tetrafluoro-4-methylphenyl)prop-2-enoate
CID 59021300
ethyl 3-(2,4-dimethyl-6-nitrophenyl)prop-2-enoate
CID 169481204
ethyl (E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoate
CID 11608661
[2-ethyl-4-(N'-hydroxycarbamimidoyl)-6-methylphenyl] 5,6-diethylpyridine-3-carboxylate
CID 91380660
methyl 3-(2,6-diethyl-4-methylphenyl)prop-2-enoate
CID 169479333
ethyl (E)-3-(3,5-dihydroxyphenyl)prop-2-enoate
CID 131872620
ethyl (E)-3-(2,6-dimethyl-4-phenylmethoxyphenyl)prop-2-enoate
CID 58754048
ethyl 3-(3,5-dibromo-4-pyridinyl)prop-2-enoate
CID 68764811

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-ethyl-4-[(Z)-N'-hydroxycarbamimidoyl]-6-methylphenyl]prop-2-enoate?
The IUPAC name of ethyl 3-[2-ethyl-4-[(Z)-N'-hydroxycarbamimidoyl]-6-methylphenyl]prop-2-enoate (CID 141267766) is ethyl 3-[2-ethyl-4-[(Z)-N'-hydroxycarbamimidoyl]-6-methylphenyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[2-ethyl-4-[(Z)-N'-hydroxycarbamimidoyl]-6-methylphenyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[2-ethyl-4-[(Z)-N'-hydroxycarbamimidoyl]-6-methylphenyl]prop-2-enoate is CCOC(=O)C=Cc1c(C)cc(/C(N)=N/O)cc1CC.
What is the InChIKey of ethyl 3-[2-ethyl-4-[(Z)-N'-hydroxycarbamimidoyl]-6-methylphenyl]prop-2-enoate?
The InChIKey is BIOPQESBBCEFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-4-11-9-12(15(16)17-19)8-10(3)13(11)6-7-14(18)20-5-2/h6-9,19H,4-5H2,1-3H3,(H2,16,17).
What are the key properties of ethyl 3-[2-ethyl-4-[(Z)-N'-hydroxycarbamimidoyl]-6-methylphenyl]prop-2-enoate?
ethyl 3-[2-ethyl-4-[(Z)-N'-hydroxycarbamimidoyl]-6-methylphenyl]prop-2-enoate has a molecular weight of 276.34 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 3-[2-ethyl-4-[(Z)-N'-hydroxycarbamimidoyl]-6-methylphenyl]prop-2-enoate is sourced from PubChem (CID 141267766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).