methyl 3-[4-[4-[(3-methoxy-3-oxopropanoyl)amino]-3-methylphenyl]-2-methylanilino]-3-oxopropanoate

C22H24N2O6 — CID 28638271

IUPACmethyl 3-[4-[4-[(3-methoxy-3-oxopropanoyl)amino]-3-methylphenyl]-2-methylanilino]-3-oxopropanoate
SMILESCOC(=O)CC(=O)Nc1ccc(-c2ccc(NC(=O)CC(=O)OC)c(C)c2)cc1C
InChIInChI=1S/C22H24N2O6/c1-13-9-15(5-7-17(13)23-19(25)11-21(27)29-3)16-6-8-18(14(2)10-16)24-20(26)12-22(28)30-4/h5-10H,11-12H2,1-4H3,(H,23,25)(H,24,26)
InChIKeyNDJNOJJFXQTHIB-UHFFFAOYSA-N
MW412.44 g/mol
LogP2.97
Rot. Bonds7

About methyl 3-[4-[4-[(3-methoxy-3-oxopropanoyl)amino]-3-methylphenyl]-2-methylanilino]-3-oxopropanoate

methyl 3-[4-[4-[(3-methoxy-3-oxopropanoyl)amino]-3-methylphenyl]-2-methylanilino]-3-oxopropanoate (PubChem CID 28638271) has the molecular formula C22H24N2O6 and a molecular weight of 412.44 g/mol. Its IUPAC name is methyl 3-[4-[4-[(3-methoxy-3-oxopropanoyl)amino]-3-methylphenyl]-2-methylanilino]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[4-[4-[(3-methoxy-3-oxopropanoyl)amino]-3-methylphenyl]-2-methylanilino]-3-oxopropanoate
PubChem CID28638271
Molecular FormulaC22H24N2O6
Molecular Weight412.44 g/mol
Exact Mass412.16
IUPAC Namemethyl 3-[4-[4-[(3-methoxy-3-oxopropanoyl)amino]-3-methylphenyl]-2-methylanilino]-3-oxopropanoate
SMILESCOC(=O)CC(=O)Nc1ccc(-c2ccc(NC(=O)CC(=O)OC)c(C)c2)cc1C
InChIInChI=1S/C22H24N2O6/c1-13-9-15(5-7-17(13)23-19(25)11-21(27)29-3)16-6-8-18(14(2)10-16)24-20(26)12-22(28)30-4/h5-10H,11-12H2,1-4H3,(H,23,25)(H,24,26)
InChIKeyNDJNOJJFXQTHIB-UHFFFAOYSA-N
XLogP2.97
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 3-[4-[4-[(3-methoxy-3-oxopropanoyl)amino]-3-methylphenyl]-2-methylanilino]-3-oxopropanoate with MolForge

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Related Compounds

methyl 3-(2,3-dimethylanilino)-3-oxopropanoate
CID 14278404
N-[4-[4-(heptanoylamino)-3-methylphenyl]-2-methylphenyl]heptanamide
CID 4180295
2-(4-bromo-2,6-dimethylphenoxy)-N-[4-[4-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]-3-methylphenyl]-2-methylphenyl]acetamide
CID 3343773
methyl 4-(4-iodo-2-methylanilino)-4-oxobutanoate
CID 683994
methyl 4-(2-methyl-4-nitroanilino)-4-oxobutanoate
CID 2844064
N-(4-methoxy-2-methylphenyl)-3-oxobutanamide
CID 20565334
2-(4-bromo-2-methylphenoxy)-N-[4-[4-[[2-(4-bromo-2-methylphenoxy)acetyl]amino]-3-methylphenyl]-2-methylphenyl]acetamide
CID 5180819
methyl 3-(2-hydroxy-5-methylanilino)-3-oxopropanoate
CID 53375446
N-[2-methyl-4-[3-methyl-4-[(2-naphthalen-1-ylacetyl)amino]phenyl]phenyl]-2-naphthalen-1-ylacetamide
CID 5046552
2-(2,4-dichlorophenoxy)-N-[4-[4-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-methylphenyl]-2-methylphenyl]acetamide
CID 2827268
3-amino-N-(4-methoxy-2-methylphenyl)-3-sulfanylidenepropanamide
CID 62872080
methyl 5-hydroxy-2-[(3-methoxy-3-oxopropanoyl)amino]benzoate
CID 175373214

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[4-[(3-methoxy-3-oxopropanoyl)amino]-3-methylphenyl]-2-methylanilino]-3-oxopropanoate?
The IUPAC name of methyl 3-[4-[4-[(3-methoxy-3-oxopropanoyl)amino]-3-methylphenyl]-2-methylanilino]-3-oxopropanoate (CID 28638271) is methyl 3-[4-[4-[(3-methoxy-3-oxopropanoyl)amino]-3-methylphenyl]-2-methylanilino]-3-oxopropanoate.
What is the SMILES notation for methyl 3-[4-[4-[(3-methoxy-3-oxopropanoyl)amino]-3-methylphenyl]-2-methylanilino]-3-oxopropanoate?
The canonical SMILES for methyl 3-[4-[4-[(3-methoxy-3-oxopropanoyl)amino]-3-methylphenyl]-2-methylanilino]-3-oxopropanoate is COC(=O)CC(=O)Nc1ccc(-c2ccc(NC(=O)CC(=O)OC)c(C)c2)cc1C.
What is the InChIKey of methyl 3-[4-[4-[(3-methoxy-3-oxopropanoyl)amino]-3-methylphenyl]-2-methylanilino]-3-oxopropanoate?
The InChIKey is NDJNOJJFXQTHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O6/c1-13-9-15(5-7-17(13)23-19(25)11-21(27)29-3)16-6-8-18(14(2)10-16)24-20(26)12-22(28)30-4/h5-10H,11-12H2,1-4H3,(H,23,25)(H,24,26).
What are the key properties of methyl 3-[4-[4-[(3-methoxy-3-oxopropanoyl)amino]-3-methylphenyl]-2-methylanilino]-3-oxopropanoate?
methyl 3-[4-[4-[(3-methoxy-3-oxopropanoyl)amino]-3-methylphenyl]-2-methylanilino]-3-oxopropanoate has a molecular weight of 412.44 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[4-[(3-methoxy-3-oxopropanoyl)amino]-3-methylphenyl]-2-methylanilino]-3-oxopropanoate is sourced from PubChem (CID 28638271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).