ethyl 2-[[3-(4-ethylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate

C20H29N3O4 — CID 108961005

IUPACethyl 2-[[3-(4-ethylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)C(C)(C)C(=O)N1CCN(CC)CC1
InChIInChI=1S/C20H29N3O4/c1-5-22-11-13-23(14-12-22)19(26)20(3,4)18(25)21-16-10-8-7-9-15(16)17(24)27-6-2/h7-10H,5-6,11-14H2,1-4H3,(H,21,25)
InChIKeyBJZGZTQXHGOXEQ-UHFFFAOYSA-N
MW375.47 g/mol
LogP1.99
Rot. Bonds6

About ethyl 2-[[3-(4-ethylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate

ethyl 2-[[3-(4-ethylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate (PubChem CID 108961005) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is ethyl 2-[[3-(4-ethylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[3-(4-ethylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
PubChem CID108961005
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Nameethyl 2-[[3-(4-ethylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)C(C)(C)C(=O)N1CCN(CC)CC1
InChIInChI=1S/C20H29N3O4/c1-5-22-11-13-23(14-12-22)19(26)20(3,4)18(25)21-16-10-8-7-9-15(16)17(24)27-6-2/h7-10H,5-6,11-14H2,1-4H3,(H,21,25)
InChIKeyBJZGZTQXHGOXEQ-UHFFFAOYSA-N
XLogP1.99
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108961167
ethyl 2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108964031
N-(2-ethylphenyl)-3-(4-ethylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide
CID 108960926
ethyl 2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]benzoate
CID 108995538
ethyl 2-[[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]amino]benzoate
CID 109017613
ethyl 2-[[2,2-dimethyl-3-oxo-3-(propylamino)propanoyl]amino]benzoate
CID 108957160
ethyl 2-[[2,2-dimethyl-3-(N-methylanilino)-3-oxopropanoyl]amino]benzoate
CID 108967621
ethyl 2-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoacetyl]amino]benzoate
CID 108501814
methyl 2-[(2,2-dimethyl-3-morpholin-4-yl-3-oxopropanoyl)amino]benzoate
CID 108959939
N-(4-bromo-2-methylphenyl)-3-(4-ethylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide
CID 108960985
ethyl 2-[[2,2-dimethyl-3-oxo-3-(pentylamino)propanoyl]amino]benzoate
CID 108966468
ethyl 2-[[4-(3-methylbutyl)piperazine-1-carbonyl]amino]benzoate
CID 113110699

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(4-ethylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate?
The IUPAC name of ethyl 2-[[3-(4-ethylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate (CID 108961005) is ethyl 2-[[3-(4-ethylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[3-(4-ethylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[3-(4-ethylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)C(C)(C)C(=O)N1CCN(CC)CC1.
What is the InChIKey of ethyl 2-[[3-(4-ethylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate?
The InChIKey is BJZGZTQXHGOXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-5-22-11-13-23(14-12-22)19(26)20(3,4)18(25)21-16-10-8-7-9-15(16)17(24)27-6-2/h7-10H,5-6,11-14H2,1-4H3,(H,21,25).
What are the key properties of ethyl 2-[[3-(4-ethylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate?
ethyl 2-[[3-(4-ethylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate has a molecular weight of 375.47 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(4-ethylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate is sourced from PubChem (CID 108961005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).