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

C21H23NO4 — CID 7861465

IUPAC[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCC(=O)N(C)Cc2ccc(C)cc2)cc1
InChIInChI=1S/C21H23NO4/c1-16-4-6-18(7-5-16)14-22(2)20(23)15-26-21(24)13-10-17-8-11-19(25-3)12-9-17/h4-13H,14-15H2,1-3H3/b13-10+
InChIKeyLETBDOXHVHECFX-JLHYYAGUSA-N
MW353.42 g/mol
LogP3.22
Rot. Bonds7

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

[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 7861465) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID7861465
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCC(=O)N(C)Cc2ccc(C)cc2)cc1
InChIInChI=1S/C21H23NO4/c1-16-4-6-18(7-5-16)14-22(2)20(23)15-26-21(24)13-10-17-8-11-19(25-3)12-9-17/h4-13H,14-15H2,1-3H3/b13-10+
InChIKeyLETBDOXHVHECFX-JLHYYAGUSA-N
XLogP3.22
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.22
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

[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 7766420
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852730
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253637
[2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(2,6-dichlorophenyl)prop-2-enoate
CID 55323398
[2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl] (E)-but-2-enoate
CID 9080710
[2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 8605010
2-[[2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]acetyl]-[(4-methoxyphenyl)methyl]amino]acetic acid
CID 70347362
(4-methylphenyl)methyl (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 7740353
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 55305010
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7604075
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 7604763
[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 9333408

Frequently Asked Questions

What is the IUPAC name of [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate (CID 7861465) is [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)OCC(=O)N(C)Cc2ccc(C)cc2)cc1.
What is the InChIKey of [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is LETBDOXHVHECFX-JLHYYAGUSA-N. The full InChI is InChI=1S/C21H23NO4/c1-16-4-6-18(7-5-16)14-22(2)20(23)15-26-21(24)13-10-17-8-11-19(25-3)12-9-17/h4-13H,14-15H2,1-3H3/b13-10+.
What are the key properties of [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 353.42 g/mol, XLogP of 3.22, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7861465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).