methyl 4-(2-methyl-3-piperazin-1-ylanilino)-4-oxobutanoate

C16H23N3O3 — CID 142651964

IUPACmethyl 4-(2-methyl-3-piperazin-1-ylanilino)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1cccc(N2CCNCC2)c1C
InChIInChI=1S/C16H23N3O3/c1-12-13(18-15(20)6-7-16(21)22-2)4-3-5-14(12)19-10-8-17-9-11-19/h3-5,17H,6-11H2,1-2H3,(H,18,20)
InChIKeyLLAZOIUJHPEPLM-UHFFFAOYSA-N
MW305.38 g/mol
LogP1.30
Rot. Bonds5

About methyl 4-(2-methyl-3-piperazin-1-ylanilino)-4-oxobutanoate

methyl 4-(2-methyl-3-piperazin-1-ylanilino)-4-oxobutanoate (PubChem CID 142651964) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is methyl 4-(2-methyl-3-piperazin-1-ylanilino)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(2-methyl-3-piperazin-1-ylanilino)-4-oxobutanoate
PubChem CID142651964
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Namemethyl 4-(2-methyl-3-piperazin-1-ylanilino)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1cccc(N2CCNCC2)c1C
InChIInChI=1S/C16H23N3O3/c1-12-13(18-15(20)6-7-16(21)22-2)4-3-5-14(12)19-10-8-17-9-11-19/h3-5,17H,6-11H2,1-2H3,(H,18,20)
InChIKeyLLAZOIUJHPEPLM-UHFFFAOYSA-N
XLogP1.30
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-methyl-3-piperazin-1-ylanilino)-4-oxobutanoate?
The IUPAC name of methyl 4-(2-methyl-3-piperazin-1-ylanilino)-4-oxobutanoate (CID 142651964) is methyl 4-(2-methyl-3-piperazin-1-ylanilino)-4-oxobutanoate.
What is the SMILES notation for methyl 4-(2-methyl-3-piperazin-1-ylanilino)-4-oxobutanoate?
The canonical SMILES for methyl 4-(2-methyl-3-piperazin-1-ylanilino)-4-oxobutanoate is COC(=O)CCC(=O)Nc1cccc(N2CCNCC2)c1C.
What is the InChIKey of methyl 4-(2-methyl-3-piperazin-1-ylanilino)-4-oxobutanoate?
The InChIKey is LLAZOIUJHPEPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-12-13(18-15(20)6-7-16(21)22-2)4-3-5-14(12)19-10-8-17-9-11-19/h3-5,17H,6-11H2,1-2H3,(H,18,20).
What are the key properties of methyl 4-(2-methyl-3-piperazin-1-ylanilino)-4-oxobutanoate?
methyl 4-(2-methyl-3-piperazin-1-ylanilino)-4-oxobutanoate has a molecular weight of 305.38 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-methyl-3-piperazin-1-ylanilino)-4-oxobutanoate is sourced from PubChem (CID 142651964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).