butyl 4-(3-chloroquinoxalin-2-yl)-3-methylpiperazine-1-carboxylate

C18H23ClN4O2 — CID 91463376

IUPACbutyl 4-(3-chloroquinoxalin-2-yl)-3-methylpiperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(c2nc3ccccc3nc2Cl)C(C)C1
InChIInChI=1S/C18H23ClN4O2/c1-3-4-11-25-18(24)22-9-10-23(13(2)12-22)17-16(19)20-14-7-5-6-8-15(14)21-17/h5-8,13H,3-4,9-12H2,1-2H3
InChIKeyJUJHBBXFTPCXDE-UHFFFAOYSA-N
MW362.86 g/mol
LogP3.73
Rot. Bonds4

About butyl 4-(3-chloroquinoxalin-2-yl)-3-methylpiperazine-1-carboxylate

butyl 4-(3-chloroquinoxalin-2-yl)-3-methylpiperazine-1-carboxylate (PubChem CID 91463376) has the molecular formula C18H23ClN4O2 and a molecular weight of 362.86 g/mol. Its IUPAC name is butyl 4-(3-chloroquinoxalin-2-yl)-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-(3-chloroquinoxalin-2-yl)-3-methylpiperazine-1-carboxylate
PubChem CID91463376
Molecular FormulaC18H23ClN4O2
Molecular Weight362.86 g/mol
Exact Mass362.15
IUPAC Namebutyl 4-(3-chloroquinoxalin-2-yl)-3-methylpiperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(c2nc3ccccc3nc2Cl)C(C)C1
InChIInChI=1S/C18H23ClN4O2/c1-3-4-11-25-18(24)22-9-10-23(13(2)12-22)17-16(19)20-14-7-5-6-8-15(14)21-17/h5-8,13H,3-4,9-12H2,1-2H3
InChIKeyJUJHBBXFTPCXDE-UHFFFAOYSA-N
XLogP3.73
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.86
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 4-(3-chloroquinoxalin-2-yl)-3-methylpiperazine-1-carboxylate?
The IUPAC name of butyl 4-(3-chloroquinoxalin-2-yl)-3-methylpiperazine-1-carboxylate (CID 91463376) is butyl 4-(3-chloroquinoxalin-2-yl)-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for butyl 4-(3-chloroquinoxalin-2-yl)-3-methylpiperazine-1-carboxylate?
The canonical SMILES for butyl 4-(3-chloroquinoxalin-2-yl)-3-methylpiperazine-1-carboxylate is CCCCOC(=O)N1CCN(c2nc3ccccc3nc2Cl)C(C)C1.
What is the InChIKey of butyl 4-(3-chloroquinoxalin-2-yl)-3-methylpiperazine-1-carboxylate?
The InChIKey is JUJHBBXFTPCXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O2/c1-3-4-11-25-18(24)22-9-10-23(13(2)12-22)17-16(19)20-14-7-5-6-8-15(14)21-17/h5-8,13H,3-4,9-12H2,1-2H3.
What are the key properties of butyl 4-(3-chloroquinoxalin-2-yl)-3-methylpiperazine-1-carboxylate?
butyl 4-(3-chloroquinoxalin-2-yl)-3-methylpiperazine-1-carboxylate has a molecular weight of 362.86 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(3-chloroquinoxalin-2-yl)-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 91463376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).