[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate

C23H23N3O6 — CID 46620090

IUPAC[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OC(C)C(=O)NC(=O)NCc2ccccc2)ccc1OCC#N
InChIInChI=1S/C23H23N3O6/c1-16(22(28)26-23(29)25-15-18-6-4-3-5-7-18)32-21(27)11-9-17-8-10-19(31-13-12-24)20(14-17)30-2/h3-11,14,16H,13,15H2,1-2H3,(H2,25,26,28,29)/b11-9+
InChIKeyXRKVYUAMHISSRT-PKNBQFBNSA-N
MW437.45 g/mol
LogP2.57
Rot. Bonds9

About [1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate

[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate (PubChem CID 46620090) has the molecular formula C23H23N3O6 and a molecular weight of 437.45 g/mol. Its IUPAC name is [1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Name[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
PubChem CID46620090
Molecular FormulaC23H23N3O6
Molecular Weight437.45 g/mol
Exact Mass437.16
IUPAC Name[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OC(C)C(=O)NC(=O)NCc2ccccc2)ccc1OCC#N
InChIInChI=1S/C23H23N3O6/c1-16(22(28)26-23(29)25-15-18-6-4-3-5-7-18)32-21(27)11-9-17-8-10-19(31-13-12-24)20(14-17)30-2/h3-11,14,16H,13,15H2,1-2H3,(H2,25,26,28,29)/b11-9+
InChIKeyXRKVYUAMHISSRT-PKNBQFBNSA-N
XLogP2.57
TPSA126.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate
CID 9001534
[(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate
CID 9001539
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 7186701
[(1S)-1,2-diphenylethyl] (Z)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 97435275
[1-(4-ethylanilino)-1-oxopropan-2-yl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 42967082
[1-(4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 46619943
[1-(cyclohexylamino)-1-oxopropan-2-yl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 42974225
[(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 2477610
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 7795048
[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 46620006
[(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 8944459
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7966020

Frequently Asked Questions

What is the IUPAC name of [1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate?
The IUPAC name of [1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate (CID 46620090) is [1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for [1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate?
The canonical SMILES for [1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate is COc1cc(/C=C/C(=O)OC(C)C(=O)NC(=O)NCc2ccccc2)ccc1OCC#N.
What is the InChIKey of [1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate?
The InChIKey is XRKVYUAMHISSRT-PKNBQFBNSA-N. The full InChI is InChI=1S/C23H23N3O6/c1-16(22(28)26-23(29)25-15-18-6-4-3-5-7-18)32-21(27)11-9-17-8-10-19(31-13-12-24)20(14-17)30-2/h3-11,14,16H,13,15H2,1-2H3,(H2,25,26,28,29)/b11-9+.
What are the key properties of [1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate?
[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate has a molecular weight of 437.45 g/mol, XLogP of 2.57, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 46620090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).