[2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate

C17H20ClFN2O4 — CID 8568428

IUPAC[2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
SMILESCCNC(=O)CN(CC)C(=O)COC(=O)/C=C/c1ccc(F)c(Cl)c1
InChIInChI=1S/C17H20ClFN2O4/c1-3-20-15(22)10-21(4-2)16(23)11-25-17(24)8-6-12-5-7-14(19)13(18)9-12/h5-9H,3-4,10-11H2,1-2H3,(H,20,22)/b8-6+
InChIKeyYMNBLYJDKUIXBD-SOFGYWHQSA-N
MW370.81 g/mol
LogP2.02
Rot. Bonds8

About [2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate

[2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate (PubChem CID 8568428) has the molecular formula C17H20ClFN2O4 and a molecular weight of 370.81 g/mol. Its IUPAC name is [2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
PubChem CID8568428
Molecular FormulaC17H20ClFN2O4
Molecular Weight370.81 g/mol
Exact Mass370.11
IUPAC Name[2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
SMILESCCNC(=O)CN(CC)C(=O)COC(=O)/C=C/c1ccc(F)c(Cl)c1
InChIInChI=1S/C17H20ClFN2O4/c1-3-20-15(22)10-21(4-2)16(23)11-25-17(24)8-6-12-5-7-14(19)13(18)9-12/h5-9H,3-4,10-11H2,1-2H3,(H,20,22)/b8-6+
InChIKeyYMNBLYJDKUIXBD-SOFGYWHQSA-N
XLogP2.02
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.81
LogP ≤ 52.02
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-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 8885514
[2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 9285745
[2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 9290972
[2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
CID 7880700
(Z)-3-(3-chloro-4-fluorophenyl)-N,N-diethylprop-2-enamide
CID 97305606
[2-(2-ethylanilino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
CID 7880997
2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-ethylamino]acetic acid
CID 54901316
[2-(3-acetylanilino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
CID 7880924
[2-(4-carbamoylanilino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
CID 7881022
ethyl 4-[2-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 7880581
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
CID 7880713
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7874260

Frequently Asked Questions

What is the IUPAC name of [2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate (CID 8568428) is [2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate is CCNC(=O)CN(CC)C(=O)COC(=O)/C=C/c1ccc(F)c(Cl)c1.
What is the InChIKey of [2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate?
The InChIKey is YMNBLYJDKUIXBD-SOFGYWHQSA-N. The full InChI is InChI=1S/C17H20ClFN2O4/c1-3-20-15(22)10-21(4-2)16(23)11-25-17(24)8-6-12-5-7-14(19)13(18)9-12/h5-9H,3-4,10-11H2,1-2H3,(H,20,22)/b8-6+.
What are the key properties of [2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate?
[2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate has a molecular weight of 370.81 g/mol, XLogP of 2.02, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 8568428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).