methyl 3-[[2-[4-(diethylamino)-2-methylanilino]-2-oxoacetyl]amino]benzoate

C21H25N3O4 — CID 108987541

IUPACmethyl 3-[[2-[4-(diethylamino)-2-methylanilino]-2-oxoacetyl]amino]benzoate
SMILESCCN(CC)c1ccc(NC(=O)C(=O)Nc2cccc(C(=O)OC)c2)c(C)c1
InChIInChI=1S/C21H25N3O4/c1-5-24(6-2)17-10-11-18(14(3)12-17)23-20(26)19(25)22-16-9-7-8-15(13-16)21(27)28-4/h7-13H,5-6H2,1-4H3,(H,22,25)(H,23,26)
InChIKeyNYUOZDIBZHMATI-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.21
Rot. Bonds6

About methyl 3-[[2-[4-(diethylamino)-2-methylanilino]-2-oxoacetyl]amino]benzoate

methyl 3-[[2-[4-(diethylamino)-2-methylanilino]-2-oxoacetyl]amino]benzoate (PubChem CID 108987541) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is methyl 3-[[2-[4-(diethylamino)-2-methylanilino]-2-oxoacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[4-(diethylamino)-2-methylanilino]-2-oxoacetyl]amino]benzoate
PubChem CID108987541
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Namemethyl 3-[[2-[4-(diethylamino)-2-methylanilino]-2-oxoacetyl]amino]benzoate
SMILESCCN(CC)c1ccc(NC(=O)C(=O)Nc2cccc(C(=O)OC)c2)c(C)c1
InChIInChI=1S/C21H25N3O4/c1-5-24(6-2)17-10-11-18(14(3)12-17)23-20(26)19(25)22-16-9-7-8-15(13-16)21(27)28-4/h7-13H,5-6H2,1-4H3,(H,22,25)(H,23,26)
InChIKeyNYUOZDIBZHMATI-UHFFFAOYSA-N
XLogP3.21
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N'-[4-(diethylamino)-2-methylphenyl]-N-(3,4-dimethylphenyl)oxamide
CID 108523171
N'-[4-(diethylamino)-2-methylphenyl]-N-(4-ethylphenyl)oxamide
CID 108522352
N-(4-acetylphenyl)-N'-[4-(diethylamino)-2-methylphenyl]oxamide
CID 108514878
N'-(3-acetylphenyl)-N-[4-(diethylamino)phenyl]oxamide
CID 108515024
N-[3-[[4-(diethylamino)-2-methylphenyl]carbamoylamino]phenyl]acetamide
CID 108884218
methyl N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 113098982
N-[4-(diethylamino)-2-methylphenyl]-N'-(2,6-difluorophenyl)oxamide
CID 108522130
methyl 4-[[3-[4-(diethylamino)-2-methylanilino]-3-oxopropyl]amino]benzoate
CID 109041546
N-[3-[[4-(diethylamino)-2-methylphenyl]carbamoylamino]phenyl]acetamide chloride
CID 108884217
1-[4-(diethylamino)-2-methylphenyl]-3-(3-fluorophenyl)urea
CID 108894002
methyl 2-[[4-(diethylamino)-2-methylphenyl]carbamoyl]benzoate
CID 108785560
ethyl 2-[[2-(3-methoxycarbonylanilino)-2-oxoacetyl]amino]benzoate
CID 108987542

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[4-(diethylamino)-2-methylanilino]-2-oxoacetyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-[4-(diethylamino)-2-methylanilino]-2-oxoacetyl]amino]benzoate (CID 108987541) is methyl 3-[[2-[4-(diethylamino)-2-methylanilino]-2-oxoacetyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-[4-(diethylamino)-2-methylanilino]-2-oxoacetyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-[4-(diethylamino)-2-methylanilino]-2-oxoacetyl]amino]benzoate is CCN(CC)c1ccc(NC(=O)C(=O)Nc2cccc(C(=O)OC)c2)c(C)c1.
What is the InChIKey of methyl 3-[[2-[4-(diethylamino)-2-methylanilino]-2-oxoacetyl]amino]benzoate?
The InChIKey is NYUOZDIBZHMATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-5-24(6-2)17-10-11-18(14(3)12-17)23-20(26)19(25)22-16-9-7-8-15(13-16)21(27)28-4/h7-13H,5-6H2,1-4H3,(H,22,25)(H,23,26).
What are the key properties of methyl 3-[[2-[4-(diethylamino)-2-methylanilino]-2-oxoacetyl]amino]benzoate?
methyl 3-[[2-[4-(diethylamino)-2-methylanilino]-2-oxoacetyl]amino]benzoate has a molecular weight of 383.45 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[4-(diethylamino)-2-methylanilino]-2-oxoacetyl]amino]benzoate is sourced from PubChem (CID 108987541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).