ethyl 3-[4-[(2-methyl-2-phenylpropanoyl)amino]phenyl]prop-2-enoate

C21H23NO3 — CID 74542837

IUPACethyl 3-[4-[(2-methyl-2-phenylpropanoyl)amino]phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(NC(=O)C(C)(C)c2ccccc2)cc1
InChIInChI=1S/C21H23NO3/c1-4-25-19(23)15-12-16-10-13-18(14-11-16)22-20(24)21(2,3)17-8-6-5-7-9-17/h5-15H,4H2,1-3H3,(H,22,24)
InChIKeyQRRUSIROCIKEDI-UHFFFAOYSA-N
MW337.42 g/mol
LogP4.18
Rot. Bonds6

About ethyl 3-[4-[(2-methyl-2-phenylpropanoyl)amino]phenyl]prop-2-enoate

ethyl 3-[4-[(2-methyl-2-phenylpropanoyl)amino]phenyl]prop-2-enoate (PubChem CID 74542837) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is ethyl 3-[4-[(2-methyl-2-phenylpropanoyl)amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[4-[(2-methyl-2-phenylpropanoyl)amino]phenyl]prop-2-enoate
PubChem CID74542837
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Nameethyl 3-[4-[(2-methyl-2-phenylpropanoyl)amino]phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(NC(=O)C(C)(C)c2ccccc2)cc1
InChIInChI=1S/C21H23NO3/c1-4-25-19(23)15-12-16-10-13-18(14-11-16)22-20(24)21(2,3)17-8-6-5-7-9-17/h5-15H,4H2,1-3H3,(H,22,24)
InChIKeyQRRUSIROCIKEDI-UHFFFAOYSA-N
XLogP4.18
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-[4-[(2-amino-2-methylpropanoyl)amino]phenyl]prop-2-enoate
CID 66931798
ethyl 3-[4-[(2-amino-2-methylpropanoyl)amino]phenyl]prop-2-enoate
CID 58866370
ethyl (E)-3-[4-[[2-(2-methylphenyl)acetyl]amino]phenyl]prop-2-enoate
CID 27902551
ethyl (E)-3-[4-(naphthalene-1-carbonylamino)phenyl]prop-2-enoate
CID 27902050
ethyl 3-[4-(N-[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]anilino)phenyl]prop-2-enoate
CID 139035919
ethyl 3-(4-benzoylphenyl)prop-2-enoate
CID 73018400
ethyl (E)-3-(4-benzylphenyl)prop-2-enoate
CID 67528407
ethyl (E)-3-[4-[[2-(2-ethylanilino)-2-oxoethyl]amino]phenyl]prop-2-enoate
CID 51282462
ethyl acetate;ethyl (E)-3-phenylprop-2-enoate
CID 163289975
ethyl (E)-3-(4-phenylsulfanylphenyl)prop-2-enoate
CID 86645813
ethyl (E)-3-[4-[[2-(2-chloroanilino)-2-oxoethyl]amino]phenyl]prop-2-enoate
CID 33168367
[2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]anilino]-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)propanoate
CID 18266680

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[(2-methyl-2-phenylpropanoyl)amino]phenyl]prop-2-enoate?
The IUPAC name of ethyl 3-[4-[(2-methyl-2-phenylpropanoyl)amino]phenyl]prop-2-enoate (CID 74542837) is ethyl 3-[4-[(2-methyl-2-phenylpropanoyl)amino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[4-[(2-methyl-2-phenylpropanoyl)amino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[4-[(2-methyl-2-phenylpropanoyl)amino]phenyl]prop-2-enoate is CCOC(=O)C=Cc1ccc(NC(=O)C(C)(C)c2ccccc2)cc1.
What is the InChIKey of ethyl 3-[4-[(2-methyl-2-phenylpropanoyl)amino]phenyl]prop-2-enoate?
The InChIKey is QRRUSIROCIKEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/c1-4-25-19(23)15-12-16-10-13-18(14-11-16)22-20(24)21(2,3)17-8-6-5-7-9-17/h5-15H,4H2,1-3H3,(H,22,24).
What are the key properties of ethyl 3-[4-[(2-methyl-2-phenylpropanoyl)amino]phenyl]prop-2-enoate?
ethyl 3-[4-[(2-methyl-2-phenylpropanoyl)amino]phenyl]prop-2-enoate has a molecular weight of 337.42 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[(2-methyl-2-phenylpropanoyl)amino]phenyl]prop-2-enoate is sourced from PubChem (CID 74542837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).