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

C20H22N4O4 — CID 109169096

IUPACmethyl 3-[[4-(4-acetylpiperazine-1-carbonyl)-2-pyridinyl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2cc(C(=O)N3CCN(C(C)=O)CC3)ccn2)c1
InChIInChI=1S/C20H22N4O4/c1-14(25)23-8-10-24(11-9-23)19(26)15-6-7-21-18(13-15)22-17-5-3-4-16(12-17)20(27)28-2/h3-7,12-13H,8-11H2,1-2H3,(H,21,22)
InChIKeySYANUPDLQPSDDJ-UHFFFAOYSA-N
MW382.42 g/mol
LogP1.92
Rot. Bonds4

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

methyl 3-[[4-(4-acetylpiperazine-1-carbonyl)-2-pyridinyl]amino]benzoate (PubChem CID 109169096) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is methyl 3-[[4-(4-acetylpiperazine-1-carbonyl)-2-pyridinyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-(4-acetylpiperazine-1-carbonyl)-2-pyridinyl]amino]benzoate
PubChem CID109169096
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC Namemethyl 3-[[4-(4-acetylpiperazine-1-carbonyl)-2-pyridinyl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2cc(C(=O)N3CCN(C(C)=O)CC3)ccn2)c1
InChIInChI=1S/C20H22N4O4/c1-14(25)23-8-10-24(11-9-23)19(26)15-6-7-21-18(13-15)22-17-5-3-4-16(12-17)20(27)28-2/h3-7,12-13H,8-11H2,1-2H3,(H,21,22)
InChIKeySYANUPDLQPSDDJ-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

[2-(3-bromoanilino)-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 109168528
methyl 2-(3-methoxyanilino)pyridine-4-carboxylate
CID 68663874
methyl 3-[[4-[(3,5-dimethylphenyl)carbamoyl]-2-pyridinyl]amino]benzoate
CID 109176715
methyl 3-[[6-(4-formylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzoate
CID 109345821
methyl 3-[[5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109249344
methyl 3-[[2-(4-formylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzoate
CID 109208822
1-[4-[2-(quinolin-8-ylamino)pyridine-4-carbonyl]piperazin-1-yl]ethanone
CID 109169103
methyl 3-[[4-(azepane-1-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109313344
methyl 3-[[4-[butyl(methyl)carbamoyl]-2-pyridinyl]amino]benzoate
CID 109175534
methyl 3-[[4-[(3-methylphenyl)methylcarbamoyl]-2-pyridinyl]amino]benzoate
CID 109169805
methyl 3-[[6-(3-acetamidoanilino)pyrimidin-4-yl]amino]benzoate
CID 112866713
3,4-dihydro-1H-isoquinolin-2-yl-[2-(3-methoxyanilino)-4-pyridinyl]methanone
CID 109172363

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(4-acetylpiperazine-1-carbonyl)-2-pyridinyl]amino]benzoate?
The IUPAC name of methyl 3-[[4-(4-acetylpiperazine-1-carbonyl)-2-pyridinyl]amino]benzoate (CID 109169096) is methyl 3-[[4-(4-acetylpiperazine-1-carbonyl)-2-pyridinyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[4-(4-acetylpiperazine-1-carbonyl)-2-pyridinyl]amino]benzoate?
The canonical SMILES for methyl 3-[[4-(4-acetylpiperazine-1-carbonyl)-2-pyridinyl]amino]benzoate is COC(=O)c1cccc(Nc2cc(C(=O)N3CCN(C(C)=O)CC3)ccn2)c1.
What is the InChIKey of methyl 3-[[4-(4-acetylpiperazine-1-carbonyl)-2-pyridinyl]amino]benzoate?
The InChIKey is SYANUPDLQPSDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4/c1-14(25)23-8-10-24(11-9-23)19(26)15-6-7-21-18(13-15)22-17-5-3-4-16(12-17)20(27)28-2/h3-7,12-13H,8-11H2,1-2H3,(H,21,22).
What are the key properties of methyl 3-[[4-(4-acetylpiperazine-1-carbonyl)-2-pyridinyl]amino]benzoate?
methyl 3-[[4-(4-acetylpiperazine-1-carbonyl)-2-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 3-[[4-(4-acetylpiperazine-1-carbonyl)-2-pyridinyl]amino]benzoate is sourced from PubChem (CID 109169096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).