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

C19H25N3O5 — CID 108961167

IUPACethyl 2-[[3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)C(C)(C)C(=O)N1CCN(C=O)CC1
InChIInChI=1S/C19H25N3O5/c1-4-27-16(24)14-7-5-6-8-15(14)20-17(25)19(2,3)18(26)22-11-9-21(13-23)10-12-22/h5-8,13H,4,9-12H2,1-3H3,(H,20,25)
InChIKeyIASLFUZAVLTPHF-UHFFFAOYSA-N
MW375.43 g/mol
LogP1.13
Rot. Bonds6

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

ethyl 2-[[3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate (PubChem CID 108961167) has the molecular formula C19H25N3O5 and a molecular weight of 375.43 g/mol. Its IUPAC name is ethyl 2-[[3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
PubChem CID108961167
Molecular FormulaC19H25N3O5
Molecular Weight375.43 g/mol
Exact Mass375.18
IUPAC Nameethyl 2-[[3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)C(C)(C)C(=O)N1CCN(C=O)CC1
InChIInChI=1S/C19H25N3O5/c1-4-27-16(24)14-7-5-6-8-15(14)20-17(25)19(2,3)18(26)22-11-9-21(13-23)10-12-22/h5-8,13H,4,9-12H2,1-3H3,(H,20,25)
InChIKeyIASLFUZAVLTPHF-UHFFFAOYSA-N
XLogP1.13
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[3-(4-ethylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108961005
ethyl 2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108964031
3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxo-N-(2-propan-2-yloxyphenyl)propanamide
CID 108961120
N-(2,6-diethylphenyl)-3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide
CID 108961095
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
methyl 2-[(2,2-dimethyl-3-morpholin-4-yl-3-oxopropanoyl)amino]benzoate
CID 108959939
ethyl 2-[[5-(4-formylpiperazin-1-yl)pyridine-2-carbonyl]amino]benzoate
CID 109187201
ethyl 2-[[2,2-dimethyl-3-oxo-3-(pentylamino)propanoyl]amino]benzoate
CID 108966468
ethyl 2-[[6-(4-formylpiperazin-1-yl)-2-methylpyrimidine-4-carbonyl]amino]benzoate
CID 109367561
ethyl 4-[2-[(2,2,2-trichloroacetyl)amino]benzoyl]piperazine-1-carboxylate
CID 17311910
N-(2,5-dimethoxyphenyl)-3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide
CID 108961122

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate?
The IUPAC name of ethyl 2-[[3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate (CID 108961167) is ethyl 2-[[3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)C(C)(C)C(=O)N1CCN(C=O)CC1.
What is the InChIKey of ethyl 2-[[3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate?
The InChIKey is IASLFUZAVLTPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O5/c1-4-27-16(24)14-7-5-6-8-15(14)20-17(25)19(2,3)18(26)22-11-9-21(13-23)10-12-22/h5-8,13H,4,9-12H2,1-3H3,(H,20,25).
What are the key properties of ethyl 2-[[3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate?
ethyl 2-[[3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate has a molecular weight of 375.43 g/mol, XLogP of 1.13, 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-formylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate is sourced from PubChem (CID 108961167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).