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

C19H20N4O4 — CID 109208822

IUPACmethyl 3-[[2-(4-formylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2ccnc(C(=O)N3CCN(C=O)CC3)c2)c1
InChIInChI=1S/C19H20N4O4/c1-27-19(26)14-3-2-4-15(11-14)21-16-5-6-20-17(12-16)18(25)23-9-7-22(13-24)8-10-23/h2-6,11-13H,7-10H2,1H3,(H,20,21)
InChIKeyBAHPBODKYUTDGG-UHFFFAOYSA-N
MW368.39 g/mol
LogP1.53
Rot. Bonds5

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

methyl 3-[[2-(4-formylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzoate (PubChem CID 109208822) has the molecular formula C19H20N4O4 and a molecular weight of 368.39 g/mol. Its IUPAC name is methyl 3-[[2-(4-formylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(4-formylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzoate
PubChem CID109208822
Molecular FormulaC19H20N4O4
Molecular Weight368.39 g/mol
Exact Mass368.15
IUPAC Namemethyl 3-[[2-(4-formylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2ccnc(C(=O)N3CCN(C=O)CC3)c2)c1
InChIInChI=1S/C19H20N4O4/c1-27-19(26)14-3-2-4-15(11-14)21-16-5-6-20-17(12-16)18(25)23-9-7-22(13-24)8-10-23/h2-6,11-13H,7-10H2,1H3,(H,20,21)
InChIKeyBAHPBODKYUTDGG-UHFFFAOYSA-N
XLogP1.53
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[6-(4-formylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzoate
CID 109345821
ethyl 4-[[2-(4-formylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzoate
CID 109208836
4-[4-(2,6-diethylanilino)pyridine-2-carbonyl]piperazine-1-carbaldehyde
CID 109208785
methyl 3-[[2-(2,3-dihydroindole-1-carbonyl)-4-pyridinyl]amino]benzoate
CID 109219554
4-[4-(3-chloro-4-methylanilino)pyridine-2-carbonyl]piperazine-1-carbaldehyde
CID 109208797
4-[4-[4-(dimethylamino)anilino]pyridine-2-carbonyl]piperazine-1-carbaldehyde
CID 109208824
methyl 4-[[2-(azepane-1-carbonyl)-4-pyridinyl]amino]benzoate
CID 109218594
4-[4-(cyclopropylamino)pyridine-2-carbonyl]piperazine-1-carbaldehyde
CID 109201896
4-[4-(5-chloro-2-methoxyanilino)pyridine-2-carbonyl]piperazine-1-carbaldehyde
CID 109208801
methyl 4-[[4-(4-formylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109302944
methyl 3-[[4-(4-acetylpiperazine-1-carbonyl)-2-pyridinyl]amino]benzoate
CID 109169096
[4-(3-methoxyanilino)-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 109208164

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(4-formylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-(4-formylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzoate (CID 109208822) is methyl 3-[[2-(4-formylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-(4-formylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-(4-formylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzoate is COC(=O)c1cccc(Nc2ccnc(C(=O)N3CCN(C=O)CC3)c2)c1.
What is the InChIKey of methyl 3-[[2-(4-formylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzoate?
The InChIKey is BAHPBODKYUTDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4/c1-27-19(26)14-3-2-4-15(11-14)21-16-5-6-20-17(12-16)18(25)23-9-7-22(13-24)8-10-23/h2-6,11-13H,7-10H2,1H3,(H,20,21).
What are the key properties of methyl 3-[[2-(4-formylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzoate?
methyl 3-[[2-(4-formylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzoate has a molecular weight of 368.39 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(4-formylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzoate is sourced from PubChem (CID 109208822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).