methyl 4-[[2,2-dimethyl-3-[(3-methylphenyl)methylamino]-3-oxopropanoyl]amino]benzoate

C21H24N2O4 — CID 108961919

IUPACmethyl 4-[[2,2-dimethyl-3-[(3-methylphenyl)methylamino]-3-oxopropanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(C)(C)C(=O)NCc2cccc(C)c2)cc1
InChIInChI=1S/C21H24N2O4/c1-14-6-5-7-15(12-14)13-22-19(25)21(2,3)20(26)23-17-10-8-16(9-11-17)18(24)27-4/h5-12H,13H2,1-4H3,(H,22,25)(H,23,26)
InChIKeyBIQQKWWGHRYXEE-UHFFFAOYSA-N
MW368.43 g/mol
LogP3.06
Rot. Bonds6

About methyl 4-[[2,2-dimethyl-3-[(3-methylphenyl)methylamino]-3-oxopropanoyl]amino]benzoate

methyl 4-[[2,2-dimethyl-3-[(3-methylphenyl)methylamino]-3-oxopropanoyl]amino]benzoate (PubChem CID 108961919) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is methyl 4-[[2,2-dimethyl-3-[(3-methylphenyl)methylamino]-3-oxopropanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2,2-dimethyl-3-[(3-methylphenyl)methylamino]-3-oxopropanoyl]amino]benzoate
PubChem CID108961919
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Namemethyl 4-[[2,2-dimethyl-3-[(3-methylphenyl)methylamino]-3-oxopropanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(C)(C)C(=O)NCc2cccc(C)c2)cc1
InChIInChI=1S/C21H24N2O4/c1-14-6-5-7-15(12-14)13-22-19(25)21(2,3)20(26)23-17-10-8-16(9-11-17)18(24)27-4/h5-12H,13H2,1-4H3,(H,22,25)(H,23,26)
InChIKeyBIQQKWWGHRYXEE-UHFFFAOYSA-N
XLogP3.06
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[2-[(3-methylphenyl)methylamino]-2-oxoethyl]amino]benzoate
CID 108996975
N-benzyl-2,2-dimethyl-N'-[(3-methylphenyl)methyl]propanediamide
CID 108961493
methyl 4-[[2-(3-methylphenyl)acetyl]amino]benzoate
CID 6466904
methyl 4-[[3-[(2-chlorophenyl)methylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108962747
methyl 4-[[3-(2,4-dimethylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108967835
methyl 4-[[3-(4-acetylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108969758
methyl 4-[[2-[(3-methylphenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate
CID 109304279
2,2-dimethyl-N-[(3-methylphenyl)methyl]-3-oxo-3-pyrrolidin-1-ylpropanamide
CID 108958363
N-[(2-fluorophenyl)methyl]-2,2-dimethyl-N'-[(3-methylphenyl)methyl]propanediamide
CID 108961810
2,2-dimethyl-N-[(3-methylphenyl)methyl]-3-oxo-3-piperidin-1-ylpropanamide
CID 108958742
methyl 4-[[3-[2-(4-fluorophenyl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108964231
methyl 4-[[2-[(3-methylbenzoyl)amino]acetyl]amino]benzoate
CID 26583179

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2,2-dimethyl-3-[(3-methylphenyl)methylamino]-3-oxopropanoyl]amino]benzoate?
The IUPAC name of methyl 4-[[2,2-dimethyl-3-[(3-methylphenyl)methylamino]-3-oxopropanoyl]amino]benzoate (CID 108961919) is methyl 4-[[2,2-dimethyl-3-[(3-methylphenyl)methylamino]-3-oxopropanoyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2,2-dimethyl-3-[(3-methylphenyl)methylamino]-3-oxopropanoyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2,2-dimethyl-3-[(3-methylphenyl)methylamino]-3-oxopropanoyl]amino]benzoate is COC(=O)c1ccc(NC(=O)C(C)(C)C(=O)NCc2cccc(C)c2)cc1.
What is the InChIKey of methyl 4-[[2,2-dimethyl-3-[(3-methylphenyl)methylamino]-3-oxopropanoyl]amino]benzoate?
The InChIKey is BIQQKWWGHRYXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-14-6-5-7-15(12-14)13-22-19(25)21(2,3)20(26)23-17-10-8-16(9-11-17)18(24)27-4/h5-12H,13H2,1-4H3,(H,22,25)(H,23,26).
What are the key properties of methyl 4-[[2,2-dimethyl-3-[(3-methylphenyl)methylamino]-3-oxopropanoyl]amino]benzoate?
methyl 4-[[2,2-dimethyl-3-[(3-methylphenyl)methylamino]-3-oxopropanoyl]amino]benzoate has a molecular weight of 368.43 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2,2-dimethyl-3-[(3-methylphenyl)methylamino]-3-oxopropanoyl]amino]benzoate is sourced from PubChem (CID 108961919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).