3-chloro-N-[4-hydroxy-3-(piperazin-1-ylmethyl)phenyl]quinoxaline-2-carboxamide

C20H20ClN5O2 — CID 177389948

IUPAC3-chloro-N-[4-hydroxy-3-(piperazin-1-ylmethyl)phenyl]quinoxaline-2-carboxamide
SMILESO=C(Nc1ccc(O)c(CN2CCNCC2)c1)c1nc2ccccc2nc1Cl
InChIInChI=1S/C20H20ClN5O2/c21-19-18(24-15-3-1-2-4-16(15)25-19)20(28)23-14-5-6-17(27)13(11-14)12-26-9-7-22-8-10-26/h1-6,11,22,27H,7-10,12H2,(H,23,28)
InChIKeyNXPUTIKPDMQVAI-UHFFFAOYSA-N
MW397.87 g/mol
LogP2.65
Rot. Bonds4

About 3-chloro-N-[4-hydroxy-3-(piperazin-1-ylmethyl)phenyl]quinoxaline-2-carboxamide

3-chloro-N-[4-hydroxy-3-(piperazin-1-ylmethyl)phenyl]quinoxaline-2-carboxamide (PubChem CID 177389948) has the molecular formula C20H20ClN5O2 and a molecular weight of 397.87 g/mol. Its IUPAC name is 3-chloro-N-[4-hydroxy-3-(piperazin-1-ylmethyl)phenyl]quinoxaline-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[4-hydroxy-3-(piperazin-1-ylmethyl)phenyl]quinoxaline-2-carboxamide
PubChem CID177389948
Molecular FormulaC20H20ClN5O2
Molecular Weight397.87 g/mol
Exact Mass397.13
IUPAC Name3-chloro-N-[4-hydroxy-3-(piperazin-1-ylmethyl)phenyl]quinoxaline-2-carboxamide
SMILESO=C(Nc1ccc(O)c(CN2CCNCC2)c1)c1nc2ccccc2nc1Cl
InChIInChI=1S/C20H20ClN5O2/c21-19-18(24-15-3-1-2-4-16(15)25-19)20(28)23-14-5-6-17(27)13(11-14)12-26-9-7-22-8-10-26/h1-6,11,22,27H,7-10,12H2,(H,23,28)
InChIKeyNXPUTIKPDMQVAI-UHFFFAOYSA-N
XLogP2.65
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.87
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-hydroxy-3-(piperazin-1-ylmethyl)phenyl]quinoxaline-2-carboxamide?
The IUPAC name of 3-chloro-N-[4-hydroxy-3-(piperazin-1-ylmethyl)phenyl]quinoxaline-2-carboxamide (CID 177389948) is 3-chloro-N-[4-hydroxy-3-(piperazin-1-ylmethyl)phenyl]quinoxaline-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[4-hydroxy-3-(piperazin-1-ylmethyl)phenyl]quinoxaline-2-carboxamide?
The canonical SMILES for 3-chloro-N-[4-hydroxy-3-(piperazin-1-ylmethyl)phenyl]quinoxaline-2-carboxamide is O=C(Nc1ccc(O)c(CN2CCNCC2)c1)c1nc2ccccc2nc1Cl.
What is the InChIKey of 3-chloro-N-[4-hydroxy-3-(piperazin-1-ylmethyl)phenyl]quinoxaline-2-carboxamide?
The InChIKey is NXPUTIKPDMQVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O2/c21-19-18(24-15-3-1-2-4-16(15)25-19)20(28)23-14-5-6-17(27)13(11-14)12-26-9-7-22-8-10-26/h1-6,11,22,27H,7-10,12H2,(H,23,28).
What are the key properties of 3-chloro-N-[4-hydroxy-3-(piperazin-1-ylmethyl)phenyl]quinoxaline-2-carboxamide?
3-chloro-N-[4-hydroxy-3-(piperazin-1-ylmethyl)phenyl]quinoxaline-2-carboxamide has a molecular weight of 397.87 g/mol, XLogP of 2.65, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-hydroxy-3-(piperazin-1-ylmethyl)phenyl]quinoxaline-2-carboxamide is sourced from PubChem (CID 177389948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).