methyl 4-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]benzoate

C15H21N3O3 — CID 108995454

IUPACmethyl 4-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1ccc(NCC(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C15H21N3O3/c1-17-7-9-18(10-8-17)14(19)11-16-13-5-3-12(4-6-13)15(20)21-2/h3-6,16H,7-11H2,1-2H3
InChIKeyLWTYJRLWDKSGBV-UHFFFAOYSA-N
MW291.35 g/mol
LogP0.66
Rot. Bonds4

About methyl 4-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]benzoate

methyl 4-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]benzoate (PubChem CID 108995454) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is methyl 4-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]benzoate
PubChem CID108995454
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Namemethyl 4-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1ccc(NCC(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C15H21N3O3/c1-17-7-9-18(10-8-17)14(19)11-16-13-5-3-12(4-6-13)15(20)21-2/h3-6,16H,7-11H2,1-2H3
InChIKeyLWTYJRLWDKSGBV-UHFFFAOYSA-N
XLogP0.66
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[(2-morpholin-4-yl-2-oxoethyl)amino]benzoate
CID 26417352
methyl 4-[[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]amino]benzoate
CID 17407026
methyl 4-[[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]amino]benzoate
CID 109002062
1-(4-methylpiperazin-1-yl)-2-(4-propan-2-yloxyanilino)ethanone
CID 28969825
methyl 4-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]amino]benzoate
CID 109004477
2-[4-(difluoromethoxy)anilino]-1-(4-methylpiperazin-1-yl)ethanone
CID 43217887
methyl 4-[[2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxopropanoyl]amino]benzoate
CID 108960803
methyl 4-[[2-[4-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]amino]benzoate
CID 109010179
methyl 4-[(1-methylpiperidin-4-yl)methylamino]benzoate
CID 62654527
2-(3-chloro-4-methoxyanilino)-1-(4-methylpiperazin-1-yl)ethanone
CID 28570686
2-(4-chloro-3-methoxyanilino)-1-(4-methylpiperazin-1-yl)ethanone
CID 107621589
propyl 4-[[2-(azepan-1-yl)-2-oxoethyl]amino]benzoate
CID 54812870

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]benzoate (CID 108995454) is methyl 4-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]benzoate is COC(=O)c1ccc(NCC(=O)N2CCN(C)CC2)cc1.
What is the InChIKey of methyl 4-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]benzoate?
The InChIKey is LWTYJRLWDKSGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-17-7-9-18(10-8-17)14(19)11-16-13-5-3-12(4-6-13)15(20)21-2/h3-6,16H,7-11H2,1-2H3.
What are the key properties of methyl 4-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]benzoate?
methyl 4-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]benzoate has a molecular weight of 291.35 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]benzoate is sourced from PubChem (CID 108995454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).