methyl 2-(piperazine-1-carbonyl)-5-pyridin-4-ylbenzoate

C18H19N3O3 — CID 22329728

IUPACmethyl 2-(piperazine-1-carbonyl)-5-pyridin-4-ylbenzoate
SMILESCOC(=O)c1cc(-c2ccncc2)ccc1C(=O)N1CCNCC1
InChIInChI=1S/C18H19N3O3/c1-24-18(23)16-12-14(13-4-6-19-7-5-13)2-3-15(16)17(22)21-10-8-20-9-11-21/h2-7,12,20H,8-11H2,1H3
InChIKeyDJAHDQYUFZJGDE-UHFFFAOYSA-N
MW325.37 g/mol
LogP1.58
Rot. Bonds3

About methyl 2-(piperazine-1-carbonyl)-5-pyridin-4-ylbenzoate

methyl 2-(piperazine-1-carbonyl)-5-pyridin-4-ylbenzoate (PubChem CID 22329728) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is methyl 2-(piperazine-1-carbonyl)-5-pyridin-4-ylbenzoate.

Molecular Properties

Compound Namemethyl 2-(piperazine-1-carbonyl)-5-pyridin-4-ylbenzoate
PubChem CID22329728
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Namemethyl 2-(piperazine-1-carbonyl)-5-pyridin-4-ylbenzoate
SMILESCOC(=O)c1cc(-c2ccncc2)ccc1C(=O)N1CCNCC1
InChIInChI=1S/C18H19N3O3/c1-24-18(23)16-12-14(13-4-6-19-7-5-13)2-3-15(16)17(22)21-10-8-20-9-11-21/h2-7,12,20H,8-11H2,1H3
InChIKeyDJAHDQYUFZJGDE-UHFFFAOYSA-N
XLogP1.58
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2,4-dipyridin-4-ylbenzoate
CID 46317525
(2-fluoro-4-pyridin-4-ylphenyl)-pyrrolidin-1-ylmethanone
CID 143120198
1,4-diazepan-1-yl-[2-fluoro-4-(4-methoxyphenyl)phenyl]methanone
CID 119417023
4-(4-carboxy-3-methoxycarbonylphenyl)-2-methoxycarbonylbenzoic acid;dihydrochloride
CID 175770469
(4-methyl-3-pyridinyl)-piperazin-1-ylmethanone;dihydrochloride
CID 119401446
methyl 4-pyridin-4-yl-2-(trifluoromethoxy)benzoate
CID 46317670
tert-butyl 2-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]-5-pyridin-4-ylbenzoate
CID 18628935
1,4-diazepan-1-yl-[2-fluoro-4-(4-fluorophenyl)phenyl]methanone
CID 119415116
(3-chloro-4-pyridinyl)-piperazin-1-ylmethanone;dihydrochloride
CID 119402073
1,4-diazepan-1-yl-[2-fluoro-4-(4-fluorophenyl)phenyl]methanone;hydrochloride
CID 119415115
methyl 4-pyridin-4-ylpyridine-2-carboxylate
CID 46317488
dimethyl 4-(4-methoxyphenyl)benzene-1,2-dicarboxylate
CID 135017986

Frequently Asked Questions

What is the IUPAC name of methyl 2-(piperazine-1-carbonyl)-5-pyridin-4-ylbenzoate?
The IUPAC name of methyl 2-(piperazine-1-carbonyl)-5-pyridin-4-ylbenzoate (CID 22329728) is methyl 2-(piperazine-1-carbonyl)-5-pyridin-4-ylbenzoate.
What is the SMILES notation for methyl 2-(piperazine-1-carbonyl)-5-pyridin-4-ylbenzoate?
The canonical SMILES for methyl 2-(piperazine-1-carbonyl)-5-pyridin-4-ylbenzoate is COC(=O)c1cc(-c2ccncc2)ccc1C(=O)N1CCNCC1.
What is the InChIKey of methyl 2-(piperazine-1-carbonyl)-5-pyridin-4-ylbenzoate?
The InChIKey is DJAHDQYUFZJGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-24-18(23)16-12-14(13-4-6-19-7-5-13)2-3-15(16)17(22)21-10-8-20-9-11-21/h2-7,12,20H,8-11H2,1H3.
What are the key properties of methyl 2-(piperazine-1-carbonyl)-5-pyridin-4-ylbenzoate?
methyl 2-(piperazine-1-carbonyl)-5-pyridin-4-ylbenzoate has a molecular weight of 325.37 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(piperazine-1-carbonyl)-5-pyridin-4-ylbenzoate is sourced from PubChem (CID 22329728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).