[2-[bis(prop-2-enyl)amino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate

C18H21NO3 — CID 55305010

IUPAC[2-[bis(prop-2-enyl)amino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
SMILESC=CCN(CC=C)C(=O)COC(=O)/C=C/c1ccc(C)cc1
InChIInChI=1S/C18H21NO3/c1-4-12-19(13-5-2)17(20)14-22-18(21)11-10-16-8-6-15(3)7-9-16/h4-11H,1-2,12-14H2,3H3/b11-10+
InChIKeyDSVDVQLKHQYURK-ZHACJKMWSA-N
MW299.37 g/mol
LogP2.75
Rot. Bonds8

About [2-[bis(prop-2-enyl)amino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate

[2-[bis(prop-2-enyl)amino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate (PubChem CID 55305010) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is [2-[bis(prop-2-enyl)amino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[bis(prop-2-enyl)amino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
PubChem CID55305010
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name[2-[bis(prop-2-enyl)amino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
SMILESC=CCN(CC=C)C(=O)COC(=O)/C=C/c1ccc(C)cc1
InChIInChI=1S/C18H21NO3/c1-4-12-19(13-5-2)17(20)14-22-18(21)11-10-16-8-6-15(3)7-9-16/h4-11H,1-2,12-14H2,3H3/b11-10+
InChIKeyDSVDVQLKHQYURK-ZHACJKMWSA-N
XLogP2.75
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 8885514
2-oxopropyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 55304934
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861465
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852730
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 55312653
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 7607594
[2-(dimethylamino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2445901
trimethyl-[2-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxyethyl]azanium chloride
CID 23459285
3-phenylpropyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 6234129
ethyl 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-prop-2-enylamino]acetate
CID 115538904
ethyl (E)-3-[4-(4-bromophenyl)phenyl]prop-2-enoate
CID 10544468
[2-(dibenzylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 7860757

Frequently Asked Questions

What is the IUPAC name of [2-[bis(prop-2-enyl)amino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate?
The IUPAC name of [2-[bis(prop-2-enyl)amino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate (CID 55305010) is [2-[bis(prop-2-enyl)amino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate.
What is the SMILES notation for [2-[bis(prop-2-enyl)amino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate?
The canonical SMILES for [2-[bis(prop-2-enyl)amino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate is C=CCN(CC=C)C(=O)COC(=O)/C=C/c1ccc(C)cc1.
What is the InChIKey of [2-[bis(prop-2-enyl)amino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate?
The InChIKey is DSVDVQLKHQYURK-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H21NO3/c1-4-12-19(13-5-2)17(20)14-22-18(21)11-10-16-8-6-15(3)7-9-16/h4-11H,1-2,12-14H2,3H3/b11-10+.
What are the key properties of [2-[bis(prop-2-enyl)amino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate?
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate has a molecular weight of 299.37 g/mol, XLogP of 2.75, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[bis(prop-2-enyl)amino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 55305010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).