[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(3,4,5-trimethoxybenzoyl)amino]propanoate

C22H25ClN2O7 — CID 42899408

IUPAC[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(3,4,5-trimethoxybenzoyl)amino]propanoate
SMILESCOc1cc(C(=O)NC(C)C(=O)OCC(=O)Nc2ccc(C)c(Cl)c2)cc(OC)c1OC
InChIInChI=1S/C22H25ClN2O7/c1-12-6-7-15(10-16(12)23)25-19(26)11-32-22(28)13(2)24-21(27)14-8-17(29-3)20(31-5)18(9-14)30-4/h6-10,13H,11H2,1-5H3,(H,24,27)(H,25,26)
InChIKeyKHMBYOICWWRUGN-UHFFFAOYSA-N
MW464.90 g/mol
LogP2.97
Rot. Bonds9

About [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(3,4,5-trimethoxybenzoyl)amino]propanoate

[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(3,4,5-trimethoxybenzoyl)amino]propanoate (PubChem CID 42899408) has the molecular formula C22H25ClN2O7 and a molecular weight of 464.90 g/mol. Its IUPAC name is [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(3,4,5-trimethoxybenzoyl)amino]propanoate.

Molecular Properties

Compound Name[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(3,4,5-trimethoxybenzoyl)amino]propanoate
PubChem CID42899408
Molecular FormulaC22H25ClN2O7
Molecular Weight464.90 g/mol
Exact Mass464.14
IUPAC Name[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(3,4,5-trimethoxybenzoyl)amino]propanoate
SMILESCOc1cc(C(=O)NC(C)C(=O)OCC(=O)Nc2ccc(C)c(Cl)c2)cc(OC)c1OC
InChIInChI=1S/C22H25ClN2O7/c1-12-6-7-15(10-16(12)23)25-19(26)11-32-22(28)13(2)24-21(27)14-8-17(29-3)20(31-5)18(9-14)30-4/h6-10,13H,11H2,1-5H3,(H,24,27)(H,25,26)
InChIKeyKHMBYOICWWRUGN-UHFFFAOYSA-N
XLogP2.97
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.90
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(3,4,5-trimethoxybenzoyl)amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(3-chloro-4-methylanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887138
[2-(tert-butylamino)-2-oxoethyl] (2S)-2-[(3,4,5-trimethoxybenzoyl)amino]propanoate
CID 8884523
[2-(3-chloro-4-methylanilino)-2-oxoethyl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate
CID 8939927
methyl 4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 2637238
N-(3-chloro-4-methylphenyl)-2-[6-oxo-3-(3,4,5-trimethoxyphenyl)pyridazin-1-yl]acetamide
CID 16800204
3,5-dichloro-N-(3-chloro-4-methylphenyl)-4-methoxybenzamide
CID 672349
[2-(4-chloroanilino)-2-oxoethyl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate
CID 3623294
2-(4-chloro-2,6-dimethylphenoxy)-N-(3-chloro-4-methylphenyl)acetamide
CID 7900401
methyl 2-[(3-chloro-4-methylphenyl)carbamoylamino]propanoate
CID 3416421
ethyl 2-chloro-4-[(3,4,5-trimethoxybenzoyl)amino]benzoate
CID 28631326
N-(3-chloro-4-methoxyphenyl)-2-(2,6-dimethoxy-4-methylphenoxy)acetamide
CID 7695455
N-[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]benzamide
CID 24638933

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(3,4,5-trimethoxybenzoyl)amino]propanoate?
The IUPAC name of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(3,4,5-trimethoxybenzoyl)amino]propanoate (CID 42899408) is [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(3,4,5-trimethoxybenzoyl)amino]propanoate.
What is the SMILES notation for [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(3,4,5-trimethoxybenzoyl)amino]propanoate?
The canonical SMILES for [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(3,4,5-trimethoxybenzoyl)amino]propanoate is COc1cc(C(=O)NC(C)C(=O)OCC(=O)Nc2ccc(C)c(Cl)c2)cc(OC)c1OC.
What is the InChIKey of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(3,4,5-trimethoxybenzoyl)amino]propanoate?
The InChIKey is KHMBYOICWWRUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O7/c1-12-6-7-15(10-16(12)23)25-19(26)11-32-22(28)13(2)24-21(27)14-8-17(29-3)20(31-5)18(9-14)30-4/h6-10,13H,11H2,1-5H3,(H,24,27)(H,25,26).
What are the key properties of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(3,4,5-trimethoxybenzoyl)amino]propanoate?
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(3,4,5-trimethoxybenzoyl)amino]propanoate has a molecular weight of 464.90 g/mol, XLogP of 2.97, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(3,4,5-trimethoxybenzoyl)amino]propanoate is sourced from PubChem (CID 42899408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).