[2-(4-methylpiperazin-1-yl)-2-oxoethyl] 3,5-diaminobenzoate

C14H20N4O3 — CID 61323119

IUPAC[2-(4-methylpiperazin-1-yl)-2-oxoethyl] 3,5-diaminobenzoate
SMILESCN1CCN(C(=O)COC(=O)c2cc(N)cc(N)c2)CC1
InChIInChI=1S/C14H20N4O3/c1-17-2-4-18(5-3-17)13(19)9-21-14(20)10-6-11(15)8-12(16)7-10/h6-8H,2-5,9,15-16H2,1H3
InChIKeyXNAZCCKJGBJJJY-UHFFFAOYSA-N
MW292.34 g/mol
LogP-0.22
Rot. Bonds3

About [2-(4-methylpiperazin-1-yl)-2-oxoethyl] 3,5-diaminobenzoate

[2-(4-methylpiperazin-1-yl)-2-oxoethyl] 3,5-diaminobenzoate (PubChem CID 61323119) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is [2-(4-methylpiperazin-1-yl)-2-oxoethyl] 3,5-diaminobenzoate.

Molecular Properties

Compound Name[2-(4-methylpiperazin-1-yl)-2-oxoethyl] 3,5-diaminobenzoate
PubChem CID61323119
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC Name[2-(4-methylpiperazin-1-yl)-2-oxoethyl] 3,5-diaminobenzoate
SMILESCN1CCN(C(=O)COC(=O)c2cc(N)cc(N)c2)CC1
InChIInChI=1S/C14H20N4O3/c1-17-2-4-18(5-3-17)13(19)9-21-14(20)10-6-11(15)8-12(16)7-10/h6-8H,2-5,9,15-16H2,1H3
InChIKeyXNAZCCKJGBJJJY-UHFFFAOYSA-N
XLogP-0.22
TPSA101.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[2-(4-methylpiperazin-1-yl)-2-oxoethyl] benzoate
CID 14033043
[2-(4-methylpiperazin-1-yl)-2-oxoethyl] 4-amino-3-fluorobenzoate
CID 62681347
2-(4-amino-2,6-dibromophenoxy)-1-(4-methylpiperazin-1-yl)ethanone
CID 43169638
[2-(4-methylpiperazin-1-yl)-2-oxoethyl] 2-amino-5-methylbenzoate
CID 65456589
[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 7968028
4-amino-2-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoic acid
CID 106954733
[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 3-hydroxybenzoate
CID 7789969
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010275
(2-oxo-2-piperidin-1-ylethyl) 3-amino-4,5-dichlorobenzoate
CID 61322937
[4-(3,5-diaminobenzoyl)piperazin-1-yl]-(3,5-diaminophenyl)methanone
CID 58291381
2-(4-aminophenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 16773079
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-aminobenzoate
CID 7781195

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylpiperazin-1-yl)-2-oxoethyl] 3,5-diaminobenzoate?
The IUPAC name of [2-(4-methylpiperazin-1-yl)-2-oxoethyl] 3,5-diaminobenzoate (CID 61323119) is [2-(4-methylpiperazin-1-yl)-2-oxoethyl] 3,5-diaminobenzoate.
What is the SMILES notation for [2-(4-methylpiperazin-1-yl)-2-oxoethyl] 3,5-diaminobenzoate?
The canonical SMILES for [2-(4-methylpiperazin-1-yl)-2-oxoethyl] 3,5-diaminobenzoate is CN1CCN(C(=O)COC(=O)c2cc(N)cc(N)c2)CC1.
What is the InChIKey of [2-(4-methylpiperazin-1-yl)-2-oxoethyl] 3,5-diaminobenzoate?
The InChIKey is XNAZCCKJGBJJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3/c1-17-2-4-18(5-3-17)13(19)9-21-14(20)10-6-11(15)8-12(16)7-10/h6-8H,2-5,9,15-16H2,1H3.
What are the key properties of [2-(4-methylpiperazin-1-yl)-2-oxoethyl] 3,5-diaminobenzoate?
[2-(4-methylpiperazin-1-yl)-2-oxoethyl] 3,5-diaminobenzoate has a molecular weight of 292.34 g/mol, XLogP of -0.22, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylpiperazin-1-yl)-2-oxoethyl] 3,5-diaminobenzoate is sourced from PubChem (CID 61323119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).