[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate

C21H22ClNO3 — CID 7604075

IUPAC[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESCc1ccc(CN(C)C(=O)COC(=O)/C=C/c2ccc(Cl)cc2)c(C)c1
InChIInChI=1S/C21H22ClNO3/c1-15-4-8-18(16(2)12-15)13-23(3)20(24)14-26-21(25)11-7-17-5-9-19(22)10-6-17/h4-12H,13-14H2,1-3H3/b11-7+
InChIKeyLTOLJYXSLVGPHC-YRNVUSSQSA-N
MW371.86 g/mol
LogP4.17
Rot. Bonds6

About [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate

[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate (PubChem CID 7604075) has the molecular formula C21H22ClNO3 and a molecular weight of 371.86 g/mol. Its IUPAC name is [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
PubChem CID7604075
Molecular FormulaC21H22ClNO3
Molecular Weight371.86 g/mol
Exact Mass371.13
IUPAC Name[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESCc1ccc(CN(C)C(=O)COC(=O)/C=C/c2ccc(Cl)cc2)c(C)c1
InChIInChI=1S/C21H22ClNO3/c1-15-4-8-18(16(2)12-15)13-23(3)20(24)14-26-21(25)11-7-17-5-9-19(22)10-6-17/h4-12H,13-14H2,1-3H3/b11-7+
InChIKeyLTOLJYXSLVGPHC-YRNVUSSQSA-N
XLogP4.17
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.86
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 7604763
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7630650
[2-(dimethylamino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2445901
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 8935513
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 7604546
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861465
[2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 8605010
N-[(4-chlorophenyl)methyl]-2-(2,4-dimethylphenyl)-N-methylacetamide
CID 100559271
[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 9333408
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852730
4-chloro-N-[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl]benzamide
CID 9227980
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 7778606

Frequently Asked Questions

What is the IUPAC name of [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
The IUPAC name of [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate (CID 7604075) is [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate.
What is the SMILES notation for [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
The canonical SMILES for [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate is Cc1ccc(CN(C)C(=O)COC(=O)/C=C/c2ccc(Cl)cc2)c(C)c1.
What is the InChIKey of [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
The InChIKey is LTOLJYXSLVGPHC-YRNVUSSQSA-N. The full InChI is InChI=1S/C21H22ClNO3/c1-15-4-8-18(16(2)12-15)13-23(3)20(24)14-26-21(25)11-7-17-5-9-19(22)10-6-17/h4-12H,13-14H2,1-3H3/b11-7+.
What are the key properties of [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate has a molecular weight of 371.86 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 7604075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).