methyl 3-[[5-(4-acetylpiperazin-1-yl)pyridine-3-carbonyl]amino]benzoate

C20H22N4O4 — CID 109231260

IUPACmethyl 3-[[5-(4-acetylpiperazin-1-yl)pyridine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cncc(N3CCN(C(C)=O)CC3)c2)c1
InChIInChI=1S/C20H22N4O4/c1-14(25)23-6-8-24(9-7-23)18-11-16(12-21-13-18)19(26)22-17-5-3-4-15(10-17)20(27)28-2/h3-5,10-13H,6-9H2,1-2H3,(H,22,26)
InChIKeyNDEGOHLLTUBEPZ-UHFFFAOYSA-N
MW382.42 g/mol
LogP1.79
Rot. Bonds4

About methyl 3-[[5-(4-acetylpiperazin-1-yl)pyridine-3-carbonyl]amino]benzoate

methyl 3-[[5-(4-acetylpiperazin-1-yl)pyridine-3-carbonyl]amino]benzoate (PubChem CID 109231260) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is methyl 3-[[5-(4-acetylpiperazin-1-yl)pyridine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[5-(4-acetylpiperazin-1-yl)pyridine-3-carbonyl]amino]benzoate
PubChem CID109231260
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC Namemethyl 3-[[5-(4-acetylpiperazin-1-yl)pyridine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cncc(N3CCN(C(C)=O)CC3)c2)c1
InChIInChI=1S/C20H22N4O4/c1-14(25)23-6-8-24(9-7-23)18-11-16(12-21-13-18)19(26)22-17-5-3-4-15(10-17)20(27)28-2/h3-5,10-13H,6-9H2,1-2H3,(H,22,26)
InChIKeyNDEGOHLLTUBEPZ-UHFFFAOYSA-N
XLogP1.79
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 ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[5-(4-acetylpiperazin-1-yl)pyridine-3-carbonyl]amino]benzoate with MolForge

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Related Compounds

N-(3-acetylphenyl)-5-morpholin-4-ylpyridine-3-carboxamide
CID 109228678
ethyl 4-[[5-(4-acetylpiperazin-1-yl)pyridine-3-carbonyl]amino]benzoate
CID 109231269
methyl 3-[[5-(3-acetylanilino)pyridine-3-carbonyl]amino]benzoate
CID 109245797
methyl 4-[[5-(4-formylpiperazin-1-yl)pyridine-3-carbonyl]amino]benzoate
CID 109230985
N-(3-methylphenyl)-5-pyrrolidin-1-ylpyridine-3-carboxamide
CID 109225773
N-(3-methoxyphenyl)-5-(4-methylpiperidin-1-yl)pyridine-3-carboxamide
CID 109227296
methyl 3-[[5-[(3-chlorophenyl)carbamoyl]-3-pyridinyl]amino]benzoate
CID 109244492
N-(3-methylphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)pyridine-3-carboxamide
CID 109238727
N-(3-chlorophenyl)-5-piperidin-1-ylpyridine-3-carboxamide
CID 109226552
methyl 3-[(2-pyrrolidin-1-ylpyrimidine-5-carbonyl)amino]benzoate
CID 109249479
N-(4-acetamidophenyl)-5-pyrrolidin-1-ylpyridine-3-carboxamide
CID 109225827
methyl 3-[[5-(2-methylpropylcarbamoyl)pyridine-3-carbonyl]amino]benzoate
CID 109102240

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-(4-acetylpiperazin-1-yl)pyridine-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[5-(4-acetylpiperazin-1-yl)pyridine-3-carbonyl]amino]benzoate (CID 109231260) is methyl 3-[[5-(4-acetylpiperazin-1-yl)pyridine-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[5-(4-acetylpiperazin-1-yl)pyridine-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[5-(4-acetylpiperazin-1-yl)pyridine-3-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)c2cncc(N3CCN(C(C)=O)CC3)c2)c1.
What is the InChIKey of methyl 3-[[5-(4-acetylpiperazin-1-yl)pyridine-3-carbonyl]amino]benzoate?
The InChIKey is NDEGOHLLTUBEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4/c1-14(25)23-6-8-24(9-7-23)18-11-16(12-21-13-18)19(26)22-17-5-3-4-15(10-17)20(27)28-2/h3-5,10-13H,6-9H2,1-2H3,(H,22,26).
What are the key properties of methyl 3-[[5-(4-acetylpiperazin-1-yl)pyridine-3-carbonyl]amino]benzoate?
methyl 3-[[5-(4-acetylpiperazin-1-yl)pyridine-3-carbonyl]amino]benzoate has a molecular weight of 382.42 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-(4-acetylpiperazin-1-yl)pyridine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 109231260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).