ethyl (E)-3-[4-[acetyl(2-methoxyethyl)amino]phenyl]prop-2-enoate

C16H21NO4 — CID 22113148

IUPACethyl (E)-3-[4-[acetyl(2-methoxyethyl)amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(N(CCOC)C(C)=O)cc1
InChIInChI=1S/C16H21NO4/c1-4-21-16(19)10-7-14-5-8-15(9-6-14)17(13(2)18)11-12-20-3/h5-10H,4,11-12H2,1-3H3/b10-7+
InChIKeyBGFBVHOPNPBMGF-JXMROGBWSA-N
MW291.35 g/mol
LogP2.26
Rot. Bonds7

About ethyl (E)-3-[4-[acetyl(2-methoxyethyl)amino]phenyl]prop-2-enoate

ethyl (E)-3-[4-[acetyl(2-methoxyethyl)amino]phenyl]prop-2-enoate (PubChem CID 22113148) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is ethyl (E)-3-[4-[acetyl(2-methoxyethyl)amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[acetyl(2-methoxyethyl)amino]phenyl]prop-2-enoate
PubChem CID22113148
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Nameethyl (E)-3-[4-[acetyl(2-methoxyethyl)amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(N(CCOC)C(C)=O)cc1
InChIInChI=1S/C16H21NO4/c1-4-21-16(19)10-7-14-5-8-15(9-6-14)17(13(2)18)11-12-20-3/h5-10H,4,11-12H2,1-3H3/b10-7+
InChIKeyBGFBVHOPNPBMGF-JXMROGBWSA-N
XLogP2.26
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-[4-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]prop-2-enoate
CID 22113397
ethyl 3-[4-(N-[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]anilino)phenyl]prop-2-enoate
CID 139035919
ethyl (E)-3-[4-(2-methoxyethylamino)phenyl]prop-2-enoate
CID 22113287
ethyl 3-(3-hydroxy-4-methylphenyl)prop-2-enoate
CID 169480077
ethyl 3-(3,4-diaminophenyl)prop-2-enoate
CID 169480115
ethyl (E)-3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]prop-2-enoate
CID 149254408
ethyl 3-[4-hydroxy-3-(3-methoxypropoxy)phenyl]prop-2-enoate
CID 66907011
ethyl (E)-3-(4-propanoylphenyl)prop-2-enoate
CID 18348054
ethyl acetate;ethyl (E)-3-phenylprop-2-enoate
CID 163289975
ethyl (E)-3-[3-[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl]-4-methoxyphenyl]prop-2-enoate
CID 23242190
ethyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 5373781
4-(3-ethoxy-3-oxoprop-1-enyl)-2-methoxybenzoic acid
CID 169480785

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[acetyl(2-methoxyethyl)amino]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[acetyl(2-methoxyethyl)amino]phenyl]prop-2-enoate (CID 22113148) is ethyl (E)-3-[4-[acetyl(2-methoxyethyl)amino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[acetyl(2-methoxyethyl)amino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[acetyl(2-methoxyethyl)amino]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(N(CCOC)C(C)=O)cc1.
What is the InChIKey of ethyl (E)-3-[4-[acetyl(2-methoxyethyl)amino]phenyl]prop-2-enoate?
The InChIKey is BGFBVHOPNPBMGF-JXMROGBWSA-N. The full InChI is InChI=1S/C16H21NO4/c1-4-21-16(19)10-7-14-5-8-15(9-6-14)17(13(2)18)11-12-20-3/h5-10H,4,11-12H2,1-3H3/b10-7+.
What are the key properties of ethyl (E)-3-[4-[acetyl(2-methoxyethyl)amino]phenyl]prop-2-enoate?
ethyl (E)-3-[4-[acetyl(2-methoxyethyl)amino]phenyl]prop-2-enoate has a molecular weight of 291.35 g/mol, XLogP of 2.26, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[acetyl(2-methoxyethyl)amino]phenyl]prop-2-enoate is sourced from PubChem (CID 22113148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).