butyl 4-[2-[4-(dimethylamino)anilino]-2-oxoethoxy]benzoate

C21H26N2O4 — CID 7762125

IUPACbutyl 4-[2-[4-(dimethylamino)anilino]-2-oxoethoxy]benzoate
SMILESCCCCOC(=O)c1ccc(OCC(=O)Nc2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C21H26N2O4/c1-4-5-14-26-21(25)16-6-12-19(13-7-16)27-15-20(24)22-17-8-10-18(11-9-17)23(2)3/h6-13H,4-5,14-15H2,1-3H3,(H,22,24)
InChIKeyJGRFTAVXILEMFJ-UHFFFAOYSA-N
MW370.45 g/mol
LogP3.73
Rot. Bonds9

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

butyl 4-[2-[4-(dimethylamino)anilino]-2-oxoethoxy]benzoate (PubChem CID 7762125) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is butyl 4-[2-[4-(dimethylamino)anilino]-2-oxoethoxy]benzoate.

Molecular Properties

Compound Namebutyl 4-[2-[4-(dimethylamino)anilino]-2-oxoethoxy]benzoate
PubChem CID7762125
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Namebutyl 4-[2-[4-(dimethylamino)anilino]-2-oxoethoxy]benzoate
SMILESCCCCOC(=O)c1ccc(OCC(=O)Nc2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C21H26N2O4/c1-4-5-14-26-21(25)16-6-12-19(13-7-16)27-15-20(24)22-17-8-10-18(11-9-17)23(2)3/h6-13H,4-5,14-15H2,1-3H3,(H,22,24)
InChIKeyJGRFTAVXILEMFJ-UHFFFAOYSA-N
XLogP3.73
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.73
H-Bond Donors ≤ 51
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'}

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Related Compounds

butyl 4-[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethoxy]benzoate
CID 7984519
butyl 4-[[2-(4-tert-butylphenoxy)acetyl]amino]benzoate
CID 3537065
propyl 4-[[2-(4-ethylphenoxy)acetyl]amino]benzoate
CID 2274683
[2-(4-butylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 7668528
butyl 4-[(2-methoxyacetyl)amino]benzoate
CID 19178350
butyl 4-[2-(3,4-dimethoxyanilino)-2-oxoethoxy]benzoate
CID 7984511
pentyl 4-[[2-(3,5-dimethylphenoxy)acetyl]amino]benzoate
CID 19169104
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate
CID 16538978
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-phenylmethoxybenzoate
CID 7149521
propyl 4-[[2-(4-butoxyanilino)acetyl]amino]benzoate
CID 54820220
butyl 4-[[2-(2-ethylphenoxy)acetyl]amino]benzoate
CID 19175455
propyl 4-[[2-(4-nitrophenoxy)acetyl]amino]benzoate
CID 4501659

Frequently Asked Questions

What is the IUPAC name of butyl 4-[2-[4-(dimethylamino)anilino]-2-oxoethoxy]benzoate?
The IUPAC name of butyl 4-[2-[4-(dimethylamino)anilino]-2-oxoethoxy]benzoate (CID 7762125) is butyl 4-[2-[4-(dimethylamino)anilino]-2-oxoethoxy]benzoate.
What is the SMILES notation for butyl 4-[2-[4-(dimethylamino)anilino]-2-oxoethoxy]benzoate?
The canonical SMILES for butyl 4-[2-[4-(dimethylamino)anilino]-2-oxoethoxy]benzoate is CCCCOC(=O)c1ccc(OCC(=O)Nc2ccc(N(C)C)cc2)cc1.
What is the InChIKey of butyl 4-[2-[4-(dimethylamino)anilino]-2-oxoethoxy]benzoate?
The InChIKey is JGRFTAVXILEMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-4-5-14-26-21(25)16-6-12-19(13-7-16)27-15-20(24)22-17-8-10-18(11-9-17)23(2)3/h6-13H,4-5,14-15H2,1-3H3,(H,22,24).
What are the key properties of butyl 4-[2-[4-(dimethylamino)anilino]-2-oxoethoxy]benzoate?
butyl 4-[2-[4-(dimethylamino)anilino]-2-oxoethoxy]benzoate has a molecular weight of 370.45 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[2-[4-(dimethylamino)anilino]-2-oxoethoxy]benzoate is sourced from PubChem (CID 7762125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).