[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate

C20H18Cl2N2O4 — CID 24526575

IUPAC[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
SMILESNC(=O)CCN(C(=O)COC(=O)/C=C/c1ccc(Cl)c(Cl)c1)c1ccccc1
InChIInChI=1S/C20H18Cl2N2O4/c21-16-8-6-14(12-17(16)22)7-9-20(27)28-13-19(26)24(11-10-18(23)25)15-4-2-1-3-5-15/h1-9,12H,10-11,13H2,(H2,23,25)/b9-7+
InChIKeyCAWPFYCYKSEWCR-VQHVLOKHSA-N
MW421.28 g/mol
LogP3.46
Rot. Bonds8

About [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate

[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate (PubChem CID 24526575) has the molecular formula C20H18Cl2N2O4 and a molecular weight of 421.28 g/mol. Its IUPAC name is [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
PubChem CID24526575
Molecular FormulaC20H18Cl2N2O4
Molecular Weight421.28 g/mol
Exact Mass420.06
IUPAC Name[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
SMILESNC(=O)CCN(C(=O)COC(=O)/C=C/c1ccc(Cl)c(Cl)c1)c1ccccc1
InChIInChI=1S/C20H18Cl2N2O4/c21-16-8-6-14(12-17(16)22)7-9-20(27)28-13-19(26)24(11-10-18(23)25)15-4-2-1-3-5-15/h1-9,12H,10-11,13H2,(H2,23,25)/b9-7+
InChIKeyCAWPFYCYKSEWCR-VQHVLOKHSA-N
XLogP3.46
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.28
LogP ≤ 53.46
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-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
CID 26966290
phenacyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 2528340
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(4-chlorophenyl)prop-2-enoate
CID 4137959
3-(N-[2-(2,6-dichlorophenoxy)acetyl]anilino)propanamide
CID 51263825
[2-(N-ethylanilino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 2492923
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 7997100
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] (E)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enoate
CID 27193783
[2-(2-fluorophenyl)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 7997303
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 4-benzoylbenzoate
CID 24526690
[2-oxo-2-(2-phenoxyethylamino)ethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 8531454
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate
CID 3583389
3-amino-N-(3-amino-3-oxopropyl)-N-phenylpropanamide
CID 119275160

Frequently Asked Questions

What is the IUPAC name of [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
The IUPAC name of [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate (CID 24526575) is [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate.
What is the SMILES notation for [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
The canonical SMILES for [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate is NC(=O)CCN(C(=O)COC(=O)/C=C/c1ccc(Cl)c(Cl)c1)c1ccccc1.
What is the InChIKey of [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
The InChIKey is CAWPFYCYKSEWCR-VQHVLOKHSA-N. The full InChI is InChI=1S/C20H18Cl2N2O4/c21-16-8-6-14(12-17(16)22)7-9-20(27)28-13-19(26)24(11-10-18(23)25)15-4-2-1-3-5-15/h1-9,12H,10-11,13H2,(H2,23,25)/b9-7+.
What are the key properties of [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate has a molecular weight of 421.28 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate is sourced from PubChem (CID 24526575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).