methyl 4-[[2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxopropanoyl]amino]benzoate

C18H25N3O4 — CID 108960803

IUPACmethyl 4-[[2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxopropanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(C)(C)C(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C18H25N3O4/c1-18(2,17(24)21-11-9-20(3)10-12-21)16(23)19-14-7-5-13(6-8-14)15(22)25-4/h5-8H,9-12H2,1-4H3,(H,19,23)
InChIKeyLLPCIQLIAYIZKT-UHFFFAOYSA-N
MW347.42 g/mol
LogP1.21
Rot. Bonds4

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

methyl 4-[[2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxopropanoyl]amino]benzoate (PubChem CID 108960803) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is methyl 4-[[2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxopropanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxopropanoyl]amino]benzoate
PubChem CID108960803
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Namemethyl 4-[[2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxopropanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(C)(C)C(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C18H25N3O4/c1-18(2,17(24)21-11-9-20(3)10-12-21)16(23)19-14-7-5-13(6-8-14)15(22)25-4/h5-8H,9-12H2,1-4H3,(H,19,23)
InChIKeyLLPCIQLIAYIZKT-UHFFFAOYSA-N
XLogP1.21
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[[2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxopropanoyl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[(2,2-dimethyl-3-oxo-3-piperidin-1-ylpropanoyl)amino]benzoate
CID 108958865
2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxo-N-phenylpropanamide
CID 108960744
methyl 4-[[3-(4-acetylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108969758
methyl 4-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]benzoate
CID 108995454
methyl 4-[[4-(4-methylpiperazine-1-carbonyl)cyclohexanecarbonyl]amino]benzoate
CID 109147465
2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxo-N-(3,4,5-trimethoxyphenyl)propanamide
CID 108960828
methyl 4-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]benzoate
CID 30857065
3-(4-formylpiperazin-1-yl)-N-(4-methoxyphenyl)-2,2-dimethyl-3-oxopropanamide
CID 108961116
tert-butyl 4-[(4-methoxycarbonylphenyl)carbamoyl]piperazine-1-carboxylate
CID 47039906
methyl 4-[[5-(4-methylpiperazine-1-carbonyl)pyridine-3-carbonyl]amino]benzoate
CID 109104507
methyl 4-[3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]benzoate
CID 76857450
methyl 4-[[3-(4-methylpiperazin-1-yl)benzoyl]amino]benzoate
CID 11394069

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxopropanoyl]amino]benzoate?
The IUPAC name of methyl 4-[[2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxopropanoyl]amino]benzoate (CID 108960803) is methyl 4-[[2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxopropanoyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxopropanoyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxopropanoyl]amino]benzoate is COC(=O)c1ccc(NC(=O)C(C)(C)C(=O)N2CCN(C)CC2)cc1.
What is the InChIKey of methyl 4-[[2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxopropanoyl]amino]benzoate?
The InChIKey is LLPCIQLIAYIZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-18(2,17(24)21-11-9-20(3)10-12-21)16(23)19-14-7-5-13(6-8-14)15(22)25-4/h5-8H,9-12H2,1-4H3,(H,19,23).
What are the key properties of methyl 4-[[2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxopropanoyl]amino]benzoate?
methyl 4-[[2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxopropanoyl]amino]benzoate has a molecular weight of 347.42 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxopropanoyl]amino]benzoate is sourced from PubChem (CID 108960803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).