ethyl 2-[[4-[N-[(E)-but-2-enoxy]-C-methylcarbonimidoyl]phenyl]carbamoylamino]acetate

C17H23N3O4 — CID 173391870

IUPACethyl 2-[[4-[N-[(E)-but-2-enoxy]-C-methylcarbonimidoyl]phenyl]carbamoylamino]acetate
SMILESC/C=C/CON=C(C)c1ccc(NC(=O)NCC(=O)OCC)cc1
InChIInChI=1S/C17H23N3O4/c1-4-6-11-24-20-13(3)14-7-9-15(10-8-14)19-17(22)18-12-16(21)23-5-2/h4,6-10H,5,11-12H2,1-3H3,(H2,18,19,22)/b6-4+,20-13?
InChIKeyBOAQIBMORSIKLH-BTEVDIRYSA-N
MW333.39 g/mol
LogP2.69
Rot. Bonds8

About ethyl 2-[[4-[N-[(E)-but-2-enoxy]-C-methylcarbonimidoyl]phenyl]carbamoylamino]acetate

ethyl 2-[[4-[N-[(E)-but-2-enoxy]-C-methylcarbonimidoyl]phenyl]carbamoylamino]acetate (PubChem CID 173391870) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is ethyl 2-[[4-[N-[(E)-but-2-enoxy]-C-methylcarbonimidoyl]phenyl]carbamoylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-[N-[(E)-but-2-enoxy]-C-methylcarbonimidoyl]phenyl]carbamoylamino]acetate
PubChem CID173391870
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Nameethyl 2-[[4-[N-[(E)-but-2-enoxy]-C-methylcarbonimidoyl]phenyl]carbamoylamino]acetate
SMILESC/C=C/CON=C(C)c1ccc(NC(=O)NCC(=O)OCC)cc1
InChIInChI=1S/C17H23N3O4/c1-4-6-11-24-20-13(3)14-7-9-15(10-8-14)19-17(22)18-12-16(21)23-5-2/h4,6-10H,5,11-12H2,1-3H3,(H2,18,19,22)/b6-4+,20-13?
InChIKeyBOAQIBMORSIKLH-BTEVDIRYSA-N
XLogP2.69
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 2-[[4-[N-[(E)-but-2-enoxy]-C-methylcarbonimidoyl]phenyl]carbamoylamino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-[[4-[(Z)-C-methyl-N-prop-2-enoxycarbonimidoyl]phenyl]carbamoylamino]acetate
CID 22154872
methyl 4-[(2-ethoxy-2-oxoethyl)carbamoylamino]benzoate
CID 127584836
ethyl 2-[(4-ethoxycarbonyloxyphenyl)carbamoylamino]acetate
CID 108865742
ethyl 2-[[4-(1-hydroxyethyl)phenyl]carbamoylamino]acetate
CID 61340701
ethyl 2-[(4-propan-2-yloxyphenyl)carbamoylamino]acetate
CID 43445676
ethyl 4-[(4-acetylphenyl)carbamoylamino]butanoate
CID 38882652
ethyl 2-[(3,4-difluorophenyl)carbamoylamino]acetate
CID 17174426
methyl 2-[(4-acetylphenyl)carbamoylamino]acetate
CID 39733012
ethyl 2-[(3-fluoro-4-methylphenyl)carbamoylamino]acetate
CID 43385057
ethyl 2-[(4-fluoro-3-methylphenyl)carbamoylamino]acetate
CID 62813455
prop-2-enyl 3-[[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]carbamoylamino]propanoate
CID 173391880
ethyl 2-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]acetate
CID 60706555

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[N-[(E)-but-2-enoxy]-C-methylcarbonimidoyl]phenyl]carbamoylamino]acetate?
The IUPAC name of ethyl 2-[[4-[N-[(E)-but-2-enoxy]-C-methylcarbonimidoyl]phenyl]carbamoylamino]acetate (CID 173391870) is ethyl 2-[[4-[N-[(E)-but-2-enoxy]-C-methylcarbonimidoyl]phenyl]carbamoylamino]acetate.
What is the SMILES notation for ethyl 2-[[4-[N-[(E)-but-2-enoxy]-C-methylcarbonimidoyl]phenyl]carbamoylamino]acetate?
The canonical SMILES for ethyl 2-[[4-[N-[(E)-but-2-enoxy]-C-methylcarbonimidoyl]phenyl]carbamoylamino]acetate is C/C=C/CON=C(C)c1ccc(NC(=O)NCC(=O)OCC)cc1.
What is the InChIKey of ethyl 2-[[4-[N-[(E)-but-2-enoxy]-C-methylcarbonimidoyl]phenyl]carbamoylamino]acetate?
The InChIKey is BOAQIBMORSIKLH-BTEVDIRYSA-N. The full InChI is InChI=1S/C17H23N3O4/c1-4-6-11-24-20-13(3)14-7-9-15(10-8-14)19-17(22)18-12-16(21)23-5-2/h4,6-10H,5,11-12H2,1-3H3,(H2,18,19,22)/b6-4+,20-13?.
What are the key properties of ethyl 2-[[4-[N-[(E)-but-2-enoxy]-C-methylcarbonimidoyl]phenyl]carbamoylamino]acetate?
ethyl 2-[[4-[N-[(E)-but-2-enoxy]-C-methylcarbonimidoyl]phenyl]carbamoylamino]acetate has a molecular weight of 333.39 g/mol, XLogP of 2.69, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[N-[(E)-but-2-enoxy]-C-methylcarbonimidoyl]phenyl]carbamoylamino]acetate is sourced from PubChem (CID 173391870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).