[2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate

C20H19ClN2O4 — CID 7991335

IUPAC[2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate
SMILESCc1cc(Cl)ccc1NC(=O)COC(=O)CNC(=O)/C=C/c1ccccc1
InChIInChI=1S/C20H19ClN2O4/c1-14-11-16(21)8-9-17(14)23-19(25)13-27-20(26)12-22-18(24)10-7-15-5-3-2-4-6-15/h2-11H,12-13H2,1H3,(H,22,24)(H,23,25)/b10-7+
InChIKeyIDLNQRALZREOGY-JXMROGBWSA-N
MW386.84 g/mol
LogP2.96
Rot. Bonds7

About [2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate

[2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate (PubChem CID 7991335) has the molecular formula C20H19ClN2O4 and a molecular weight of 386.84 g/mol. Its IUPAC name is [2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate.

Molecular Properties

Compound Name[2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate
PubChem CID7991335
Molecular FormulaC20H19ClN2O4
Molecular Weight386.84 g/mol
Exact Mass386.10
IUPAC Name[2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate
SMILESCc1cc(Cl)ccc1NC(=O)COC(=O)CNC(=O)/C=C/c1ccccc1
InChIInChI=1S/C20H19ClN2O4/c1-14-11-16(21)8-9-17(14)23-19(25)13-27-20(26)12-22-18(24)10-7-15-5-3-2-4-6-15/h2-11H,12-13H2,1H3,(H,22,24)(H,23,25)/b10-7+
InChIKeyIDLNQRALZREOGY-JXMROGBWSA-N
XLogP2.96
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.84
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-acetamidoanilino)-2-oxoethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate
CID 7991851
[2-(3-methoxyanilino)-2-oxoethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate
CID 7991685
[2-(2,6-difluoroanilino)-2-oxoethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate
CID 7991718
(E)-N-[(4-chloro-2-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 44726118
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate
CID 7807897
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 3-phenylprop-2-enoate
CID 4854506
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate
CID 7991402
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]acetate
CID 7884053
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-hydroxy-2,2-diphenylacetate
CID 7191503
[2-(4-chloro-2-methylanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852497
3-amino-N-[3-methyl-4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]propanamide
CID 82034593
methyl 2-(3-phenylprop-2-enoylamino)acetate
CID 582979

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate?
The IUPAC name of [2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate (CID 7991335) is [2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate.
What is the SMILES notation for [2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate?
The canonical SMILES for [2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate is Cc1cc(Cl)ccc1NC(=O)COC(=O)CNC(=O)/C=C/c1ccccc1.
What is the InChIKey of [2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate?
The InChIKey is IDLNQRALZREOGY-JXMROGBWSA-N. The full InChI is InChI=1S/C20H19ClN2O4/c1-14-11-16(21)8-9-17(14)23-19(25)13-27-20(26)12-22-18(24)10-7-15-5-3-2-4-6-15/h2-11H,12-13H2,1H3,(H,22,24)(H,23,25)/b10-7+.
What are the key properties of [2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate?
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate has a molecular weight of 386.84 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate is sourced from PubChem (CID 7991335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).