methyl 2-[[5-(4-acetylpiperazine-1-carbonyl)-3-pyridinyl]amino]benzoate

C20H22N4O4 — CID 109231125

IUPACmethyl 2-[[5-(4-acetylpiperazine-1-carbonyl)-3-pyridinyl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1cncc(C(=O)N2CCN(C(C)=O)CC2)c1
InChIInChI=1S/C20H22N4O4/c1-14(25)23-7-9-24(10-8-23)19(26)15-11-16(13-21-12-15)22-18-6-4-3-5-17(18)20(27)28-2/h3-6,11-13,22H,7-10H2,1-2H3
InChIKeyBEWZQUUTUBPXFC-UHFFFAOYSA-N
MW382.42 g/mol
LogP1.92
Rot. Bonds4

About methyl 2-[[5-(4-acetylpiperazine-1-carbonyl)-3-pyridinyl]amino]benzoate

methyl 2-[[5-(4-acetylpiperazine-1-carbonyl)-3-pyridinyl]amino]benzoate (PubChem CID 109231125) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is methyl 2-[[5-(4-acetylpiperazine-1-carbonyl)-3-pyridinyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[5-(4-acetylpiperazine-1-carbonyl)-3-pyridinyl]amino]benzoate
PubChem CID109231125
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC Namemethyl 2-[[5-(4-acetylpiperazine-1-carbonyl)-3-pyridinyl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1cncc(C(=O)N2CCN(C(C)=O)CC2)c1
InChIInChI=1S/C20H22N4O4/c1-14(25)23-7-9-24(10-8-23)19(26)15-11-16(13-21-12-15)22-18-6-4-3-5-17(18)20(27)28-2/h3-6,11-13,22H,7-10H2,1-2H3
InChIKeyBEWZQUUTUBPXFC-UHFFFAOYSA-N
XLogP1.92
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[[5-(azepane-1-carbonyl)-3-pyridinyl]amino]benzoate
CID 109241271
ethyl 2-[[5-(4-acetylpiperazine-1-carbonyl)-3-pyridinyl]amino]benzoate
CID 109231144
1-[4-[5-(2-propan-2-ylanilino)pyridine-3-carbonyl]piperazin-1-yl]ethanone
CID 109231087
ethyl 4-[5-(2-ethylanilino)pyridine-3-carbonyl]piperazine-1-carboxylate
CID 109238304
4-[5-(2-methoxyanilino)pyridine-3-carbonyl]piperazine-1-carbaldehyde
CID 109230814
[5-(2-methoxyanilino)-3-pyridinyl]-(4-phenylpiperazin-1-yl)methanone
CID 109237540
(4-methylpiperazin-1-yl)-[5-[2-(trifluoromethyl)anilino]-3-pyridinyl]methanone
CID 109230180
[5-(2-methylanilino)-3-pyridinyl]-piperidin-1-ylmethanone
CID 109226338
1-[4-[5-(4-chloroanilino)pyridine-3-carbonyl]piperazin-1-yl]ethanone
CID 109231098
[5-(2-ethoxyanilino)-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 109230172
methyl 2-[[5-(pentylcarbamoyl)-3-pyridinyl]amino]benzoate
CID 109240079
methyl 2-[[5-[2-(dimethylamino)ethylcarbamoyl]-3-pyridinyl]amino]benzoate
CID 109229218

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(4-acetylpiperazine-1-carbonyl)-3-pyridinyl]amino]benzoate?
The IUPAC name of methyl 2-[[5-(4-acetylpiperazine-1-carbonyl)-3-pyridinyl]amino]benzoate (CID 109231125) is methyl 2-[[5-(4-acetylpiperazine-1-carbonyl)-3-pyridinyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[5-(4-acetylpiperazine-1-carbonyl)-3-pyridinyl]amino]benzoate?
The canonical SMILES for methyl 2-[[5-(4-acetylpiperazine-1-carbonyl)-3-pyridinyl]amino]benzoate is COC(=O)c1ccccc1Nc1cncc(C(=O)N2CCN(C(C)=O)CC2)c1.
What is the InChIKey of methyl 2-[[5-(4-acetylpiperazine-1-carbonyl)-3-pyridinyl]amino]benzoate?
The InChIKey is BEWZQUUTUBPXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4/c1-14(25)23-7-9-24(10-8-23)19(26)15-11-16(13-21-12-15)22-18-6-4-3-5-17(18)20(27)28-2/h3-6,11-13,22H,7-10H2,1-2H3.
What are the key properties of methyl 2-[[5-(4-acetylpiperazine-1-carbonyl)-3-pyridinyl]amino]benzoate?
methyl 2-[[5-(4-acetylpiperazine-1-carbonyl)-3-pyridinyl]amino]benzoate has a molecular weight of 382.42 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(4-acetylpiperazine-1-carbonyl)-3-pyridinyl]amino]benzoate is sourced from PubChem (CID 109231125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).