[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate

C20H21NO4 — CID 7850324

IUPAC[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
SMILESCOc1ccc(CNC(=O)COC(=O)/C=C/c2ccccc2C)cc1
InChIInChI=1S/C20H21NO4/c1-15-5-3-4-6-17(15)9-12-20(23)25-14-19(22)21-13-16-7-10-18(24-2)11-8-16/h3-12H,13-14H2,1-2H3,(H,21,22)/b12-9+
InChIKeyLNDKKSQQEWGHFQ-FMIVXFBMSA-N
MW339.39 g/mol
LogP2.88
Rot. Bonds7

About [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate

[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate (PubChem CID 7850324) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
PubChem CID7850324
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
SMILESCOc1ccc(CNC(=O)COC(=O)/C=C/c2ccccc2C)cc1
InChIInChI=1S/C20H21NO4/c1-15-5-3-4-6-17(15)9-12-20(23)25-14-19(22)21-13-16-7-10-18(24-2)11-8-16/h3-12H,13-14H2,1-2H3,(H,21,22)/b12-9+
InChIKeyLNDKKSQQEWGHFQ-FMIVXFBMSA-N
XLogP2.88
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607784
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate
CID 3984156
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 3-(4-chlorophenyl)prop-2-enoate
CID 3909538
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7907663
methyl 4-[[[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]methyl]benzoate
CID 7861480
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7549866
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 8022268
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 2352329
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7690230
[2-(carbamoylamino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7849728
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate
CID 7882145
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7849615

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate?
The IUPAC name of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate (CID 7850324) is [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate.
What is the SMILES notation for [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate?
The canonical SMILES for [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate is COc1ccc(CNC(=O)COC(=O)/C=C/c2ccccc2C)cc1.
What is the InChIKey of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate?
The InChIKey is LNDKKSQQEWGHFQ-FMIVXFBMSA-N. The full InChI is InChI=1S/C20H21NO4/c1-15-5-3-4-6-17(15)9-12-20(23)25-14-19(22)21-13-16-7-10-18(24-2)11-8-16/h3-12H,13-14H2,1-2H3,(H,21,22)/b12-9+.
What are the key properties of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate?
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate has a molecular weight of 339.39 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate is sourced from PubChem (CID 7850324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).