butyl 2-[[2-[4-(dimethylamino)anilino]-2-oxoacetyl]amino]benzoate

C21H25N3O4 — CID 108514620

IUPACbutyl 2-[[2-[4-(dimethylamino)anilino]-2-oxoacetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccccc1NC(=O)C(=O)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C21H25N3O4/c1-4-5-14-28-21(27)17-8-6-7-9-18(17)23-20(26)19(25)22-15-10-12-16(13-11-15)24(2)3/h6-13H,4-5,14H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyLGFZIRBVHFBJME-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.29
Rot. Bonds7

About butyl 2-[[2-[4-(dimethylamino)anilino]-2-oxoacetyl]amino]benzoate

butyl 2-[[2-[4-(dimethylamino)anilino]-2-oxoacetyl]amino]benzoate (PubChem CID 108514620) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is butyl 2-[[2-[4-(dimethylamino)anilino]-2-oxoacetyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 2-[[2-[4-(dimethylamino)anilino]-2-oxoacetyl]amino]benzoate
PubChem CID108514620
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Namebutyl 2-[[2-[4-(dimethylamino)anilino]-2-oxoacetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccccc1NC(=O)C(=O)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C21H25N3O4/c1-4-5-14-28-21(27)17-8-6-7-9-18(17)23-20(26)19(25)22-15-10-12-16(13-11-15)24(2)3/h6-13H,4-5,14H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyLGFZIRBVHFBJME-UHFFFAOYSA-N
XLogP3.29
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.29
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

butyl 2-[[2-oxo-2-(pyrimidin-2-ylamino)acetyl]amino]benzoate
CID 108514572
butyl 2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoacetyl]amino]benzoate
CID 108514543
butyl 2-[[2-(N-ethylanilino)-2-oxoacetyl]amino]benzoate
CID 108514559
butyl 2-[[2-[tert-butyl(ethyl)amino]-2-oxoacetyl]amino]benzoate
CID 108514658
butyl 2-[[2-(2,5-dichloroanilino)-2-oxoacetyl]amino]benzoate
CID 108500944
butyl 2-[[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)acetyl]amino]benzoate
CID 108514607
butyl 2-[[2-[(2-chloro-3-pyridinyl)amino]-2-oxoacetyl]amino]benzoate
CID 108514570
butyl 2-[[2-(2-amino-5-methylanilino)-2-oxoacetyl]amino]benzoate
CID 108514704
ethyl 2-[[2-(4-ethoxyanilino)-2-oxoacetyl]amino]benzoate
CID 108501758
butyl 2-[[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoacetyl]amino]benzoate
CID 108514593
butyl 2-[[2-[(4-aminobenzoyl)amino]-2-oxoacetyl]amino]benzoate
CID 108514644
butyl 2-[(4-pyrrol-1-ylphenyl)carbamoylamino]benzoate
CID 108886698

Frequently Asked Questions

What is the IUPAC name of butyl 2-[[2-[4-(dimethylamino)anilino]-2-oxoacetyl]amino]benzoate?
The IUPAC name of butyl 2-[[2-[4-(dimethylamino)anilino]-2-oxoacetyl]amino]benzoate (CID 108514620) is butyl 2-[[2-[4-(dimethylamino)anilino]-2-oxoacetyl]amino]benzoate.
What is the SMILES notation for butyl 2-[[2-[4-(dimethylamino)anilino]-2-oxoacetyl]amino]benzoate?
The canonical SMILES for butyl 2-[[2-[4-(dimethylamino)anilino]-2-oxoacetyl]amino]benzoate is CCCCOC(=O)c1ccccc1NC(=O)C(=O)Nc1ccc(N(C)C)cc1.
What is the InChIKey of butyl 2-[[2-[4-(dimethylamino)anilino]-2-oxoacetyl]amino]benzoate?
The InChIKey is LGFZIRBVHFBJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-4-5-14-28-21(27)17-8-6-7-9-18(17)23-20(26)19(25)22-15-10-12-16(13-11-15)24(2)3/h6-13H,4-5,14H2,1-3H3,(H,22,25)(H,23,26).
What are the key properties of butyl 2-[[2-[4-(dimethylamino)anilino]-2-oxoacetyl]amino]benzoate?
butyl 2-[[2-[4-(dimethylamino)anilino]-2-oxoacetyl]amino]benzoate has a molecular weight of 383.45 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[2-[4-(dimethylamino)anilino]-2-oxoacetyl]amino]benzoate is sourced from PubChem (CID 108514620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).