[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate

C16H20N2O4 — CID 8568737

IUPAC[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
SMILESCc1cccc(/C=C/C(=O)OCC(=O)NCC(=O)N(C)C)c1
InChIInChI=1S/C16H20N2O4/c1-12-5-4-6-13(9-12)7-8-16(21)22-11-14(19)17-10-15(20)18(2)3/h4-9H,10-11H2,1-3H3,(H,17,19)/b8-7+
InChIKeyNJOQGHGIWWUTIQ-BQYQJAHWSA-N
MW304.35 g/mol
LogP0.76
Rot. Bonds6

About [2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate

[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate (PubChem CID 8568737) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is [2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
PubChem CID8568737
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
SMILESCc1cccc(/C=C/C(=O)OCC(=O)NCC(=O)N(C)C)c1
InChIInChI=1S/C16H20N2O4/c1-12-5-4-6-13(9-12)7-8-16(21)22-11-14(19)17-10-15(20)18(2)3/h4-9H,10-11H2,1-3H3,(H,17,19)/b8-7+
InChIKeyNJOQGHGIWWUTIQ-BQYQJAHWSA-N
XLogP0.76
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 50.76
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-oxo-2-(pentan-3-ylamino)ethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7882683
[2-(cyclopropylamino)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7883164
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7883145
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 9061008
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 9286149
[2-(dimethylamino)-2-oxoethyl] 3-(3-chlorophenyl)prop-2-enoate
CID 5137847
[2-[[(2R)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 8568716
2-ethoxyethyl (E)-3-(3-methylphenyl)prop-2-enoate
CID 78832150
[2-(2-acetylanilino)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7882686
[2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7883133
[2-(3-chloroanilino)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7883197
[2-(dimethylamino)-2-oxoethyl] 3-(3-methoxyphenyl)prop-2-enoate
CID 5238493

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate?
The IUPAC name of [2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate (CID 8568737) is [2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate.
What is the SMILES notation for [2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate?
The canonical SMILES for [2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate is Cc1cccc(/C=C/C(=O)OCC(=O)NCC(=O)N(C)C)c1.
What is the InChIKey of [2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate?
The InChIKey is NJOQGHGIWWUTIQ-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-12-5-4-6-13(9-12)7-8-16(21)22-11-14(19)17-10-15(20)18(2)3/h4-9H,10-11H2,1-3H3,(H,17,19)/b8-7+.
What are the key properties of [2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate?
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate has a molecular weight of 304.35 g/mol, XLogP of 0.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate is sourced from PubChem (CID 8568737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).