[2-(butanoylamino)-1-(3,4-dimethoxyphenyl)ethyl] (E)-3-phenylprop-2-enoate

C23H27NO5 — CID 155112234

IUPAC[2-(butanoylamino)-1-(3,4-dimethoxyphenyl)ethyl] (E)-3-phenylprop-2-enoate
SMILESCCCC(=O)NCC(OC(=O)/C=C/c1ccccc1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C23H27NO5/c1-4-8-22(25)24-16-21(18-12-13-19(27-2)20(15-18)28-3)29-23(26)14-11-17-9-6-5-7-10-17/h5-7,9-15,21H,4,8,16H2,1-3H3,(H,24,25)/b14-11+
InChIKeyMCPTXEOEQFDQIO-SDNWHVSQSA-N
MW397.47 g/mol
LogP3.92
Rot. Bonds10

About [2-(butanoylamino)-1-(3,4-dimethoxyphenyl)ethyl] (E)-3-phenylprop-2-enoate

[2-(butanoylamino)-1-(3,4-dimethoxyphenyl)ethyl] (E)-3-phenylprop-2-enoate (PubChem CID 155112234) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is [2-(butanoylamino)-1-(3,4-dimethoxyphenyl)ethyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-(butanoylamino)-1-(3,4-dimethoxyphenyl)ethyl] (E)-3-phenylprop-2-enoate
PubChem CID155112234
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Name[2-(butanoylamino)-1-(3,4-dimethoxyphenyl)ethyl] (E)-3-phenylprop-2-enoate
SMILESCCCC(=O)NCC(OC(=O)/C=C/c1ccccc1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C23H27NO5/c1-4-8-22(25)24-16-21(18-12-13-19(27-2)20(15-18)28-3)29-23(26)14-11-17-9-6-5-7-10-17/h5-7,9-15,21H,4,8,16H2,1-3H3,(H,24,25)/b14-11+
InChIKeyMCPTXEOEQFDQIO-SDNWHVSQSA-N
XLogP3.92
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-2-[[(E)-3-phenylprop-2-enoyl]amino]-1-(3,4,5-trimethoxyphenyl)ethyl] (E)-3-phenylprop-2-enoate
CID 138523251
[(1R)-2-(3-phenylprop-2-enoylamino)-1-(3,4,5-trimethoxyphenyl)ethyl] 3-phenylprop-2-enoate
CID 130362689
[(1R)-1-(3,4-dimethoxyphenyl)-2-(3-phenylpropanoylamino)ethyl] 3-phenylpropanoate
CID 138523213
[(1S)-1-(2,3-dimethoxyphenyl)-2-(3-phenylprop-2-enoylamino)ethyl] 3-phenylprop-2-enoate
CID 130362657
[(1R)-2-benzamido-1-(3,4-dimethoxyphenyl)ethyl] benzoate
CID 138523236
1-phenylpropyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 175420091
1-chloropropyl (E)-3-phenylprop-2-enoate
CID 19931493
3-[butan-2-yl-[(E)-3-phenylprop-2-enoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 42703866
methyl 3-[(E)-3-[3,4-bis(prop-2-enoxy)phenyl]prop-2-enoyl]oxy-3-(3,4-dimethoxyphenyl)propanoate
CID 177249950
2-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)-2-methoxyethyl]acetamide
CID 70589342
[(2S)-2-(4-methoxyphenyl)-2-(3-phenylprop-2-enoyloxy)ethyl] (E)-3-phenylprop-2-enoate
CID 130362732
(E)-N-[1-(4-methoxy-3-methylphenyl)propyl]-3-phenylprop-2-enamide
CID 133158369

Frequently Asked Questions

What is the IUPAC name of [2-(butanoylamino)-1-(3,4-dimethoxyphenyl)ethyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [2-(butanoylamino)-1-(3,4-dimethoxyphenyl)ethyl] (E)-3-phenylprop-2-enoate (CID 155112234) is [2-(butanoylamino)-1-(3,4-dimethoxyphenyl)ethyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [2-(butanoylamino)-1-(3,4-dimethoxyphenyl)ethyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [2-(butanoylamino)-1-(3,4-dimethoxyphenyl)ethyl] (E)-3-phenylprop-2-enoate is CCCC(=O)NCC(OC(=O)/C=C/c1ccccc1)c1ccc(OC)c(OC)c1.
What is the InChIKey of [2-(butanoylamino)-1-(3,4-dimethoxyphenyl)ethyl] (E)-3-phenylprop-2-enoate?
The InChIKey is MCPTXEOEQFDQIO-SDNWHVSQSA-N. The full InChI is InChI=1S/C23H27NO5/c1-4-8-22(25)24-16-21(18-12-13-19(27-2)20(15-18)28-3)29-23(26)14-11-17-9-6-5-7-10-17/h5-7,9-15,21H,4,8,16H2,1-3H3,(H,24,25)/b14-11+.
What are the key properties of [2-(butanoylamino)-1-(3,4-dimethoxyphenyl)ethyl] (E)-3-phenylprop-2-enoate?
[2-(butanoylamino)-1-(3,4-dimethoxyphenyl)ethyl] (E)-3-phenylprop-2-enoate has a molecular weight of 397.47 g/mol, XLogP of 3.92, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butanoylamino)-1-(3,4-dimethoxyphenyl)ethyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 155112234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).