dimethyl 5-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]benzene-1,3-dicarboxylate

C20H22N4O5 — CID 3866296

IUPACdimethyl 5-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)N2CCN(c3ccccn3)CC2)cc(C(=O)OC)c1
InChIInChI=1S/C20H22N4O5/c1-28-18(25)14-11-15(19(26)29-2)13-16(12-14)22-20(27)24-9-7-23(8-10-24)17-5-3-4-6-21-17/h3-6,11-13H,7-10H2,1-2H3,(H,22,27)
InChIKeyKNBZOEYLGXLENV-UHFFFAOYSA-N
MW398.42 g/mol
LogP2.01
Rot. Bonds4

About dimethyl 5-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]benzene-1,3-dicarboxylate

dimethyl 5-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]benzene-1,3-dicarboxylate (PubChem CID 3866296) has the molecular formula C20H22N4O5 and a molecular weight of 398.42 g/mol. Its IUPAC name is dimethyl 5-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]benzene-1,3-dicarboxylate
PubChem CID3866296
Molecular FormulaC20H22N4O5
Molecular Weight398.42 g/mol
Exact Mass398.16
IUPAC Namedimethyl 5-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)N2CCN(c3ccccn3)CC2)cc(C(=O)OC)c1
InChIInChI=1S/C20H22N4O5/c1-28-18(25)14-11-15(19(26)29-2)13-16(12-14)22-20(27)24-9-7-23(8-10-24)17-5-3-4-6-21-17/h3-6,11-13H,7-10H2,1-2H3,(H,22,27)
InChIKeyKNBZOEYLGXLENV-UHFFFAOYSA-N
XLogP2.01
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-phenyl-4-pyridin-2-ylpiperazine-1-carboxamide
CID 735809
N-(4-aminophenyl)-4-pyridin-2-ylpiperazine-1-carboxamide
CID 108897073
4-pyridin-2-yl-N-[4-[[4-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]phenyl]methyl]phenyl]piperazine-1-carboxamide
CID 4118042
4-pyridin-2-yl-N-pyridin-3-ylpiperazine-1-carboxamide
CID 18101774
methyl 3-[[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]amino]benzoate
CID 3676674
N-[3-(2-methylpropylcarbamoyl)phenyl]-4-pyridin-2-ylpiperazine-1-carboxamide
CID 71704653
N-[3-(ethoxymethyl)phenyl]-4-pyridin-2-ylpiperazine-1-carboxamide
CID 122131762
N-(2,1,3-benzothiadiazol-5-yl)-4-pyridin-2-ylpiperazine-1-carboxamide
CID 778358
N-(1-methylbenzotriazol-5-yl)-4-pyridin-2-ylpiperazine-1-carboxamide
CID 894053
N-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-4-pyridin-2-ylpiperazine-1-carboxamide
CID 108872350
N-(2-methyl-1,3-benzoxazol-5-yl)-4-pyridin-2-ylpiperazine-1-carboxamide
CID 893544
N-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]acetamide
CID 18166383

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]benzene-1,3-dicarboxylate (CID 3866296) is dimethyl 5-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)N2CCN(c3ccccn3)CC2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]benzene-1,3-dicarboxylate?
The InChIKey is KNBZOEYLGXLENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O5/c1-28-18(25)14-11-15(19(26)29-2)13-16(12-14)22-20(27)24-9-7-23(8-10-24)17-5-3-4-6-21-17/h3-6,11-13H,7-10H2,1-2H3,(H,22,27).
What are the key properties of dimethyl 5-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]benzene-1,3-dicarboxylate?
dimethyl 5-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]benzene-1,3-dicarboxylate has a molecular weight of 398.42 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 3866296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).