benzyl 4-[4-(3,4-dihydro-2H-quinoxalin-1-yl)phenyl]piperazine-1-carboxylate

C26H28N4O2 — CID 66863213

IUPACbenzyl 4-[4-(3,4-dihydro-2H-quinoxalin-1-yl)phenyl]piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(c2ccc(N3CCNc4ccccc43)cc2)CC1
InChIInChI=1S/C26H28N4O2/c31-26(32-20-21-6-2-1-3-7-21)29-18-16-28(17-19-29)22-10-12-23(13-11-22)30-15-14-27-24-8-4-5-9-25(24)30/h1-13,27H,14-20H2
InChIKeyMQZGCADRRCVUPB-UHFFFAOYSA-N
MW428.54 g/mol
LogP4.71
Rot. Bonds4

About benzyl 4-[4-(3,4-dihydro-2H-quinoxalin-1-yl)phenyl]piperazine-1-carboxylate

benzyl 4-[4-(3,4-dihydro-2H-quinoxalin-1-yl)phenyl]piperazine-1-carboxylate (PubChem CID 66863213) has the molecular formula C26H28N4O2 and a molecular weight of 428.54 g/mol. Its IUPAC name is benzyl 4-[4-(3,4-dihydro-2H-quinoxalin-1-yl)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[4-(3,4-dihydro-2H-quinoxalin-1-yl)phenyl]piperazine-1-carboxylate
PubChem CID66863213
Molecular FormulaC26H28N4O2
Molecular Weight428.54 g/mol
Exact Mass428.22
IUPAC Namebenzyl 4-[4-(3,4-dihydro-2H-quinoxalin-1-yl)phenyl]piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(c2ccc(N3CCNc4ccccc43)cc2)CC1
InChIInChI=1S/C26H28N4O2/c31-26(32-20-21-6-2-1-3-7-21)29-18-16-28(17-19-29)22-10-12-23(13-11-22)30-15-14-27-24-8-4-5-9-25(24)30/h1-13,27H,14-20H2
InChIKeyMQZGCADRRCVUPB-UHFFFAOYSA-N
XLogP4.71
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

benzyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate
CID 54123735
benzyl 4-(2,3-dihydro-1H-indol-6-yl)piperazine-1-carboxylate
CID 133060815
benzyl 4-(2-aminophenyl)piperazine-1-carboxylate
CID 118318710
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
pyridin-4-ylmethyl 4-phenylpiperazine-1-carboxylate
CID 44511304
benzyl 4-(2-hydroxyphenyl)piperazine-1-carboxylate
CID 19034142
benzyl 4-(2,3-dihydro-1H-indol-4-yl)piperazine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 170160254
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 4-(2-oxo-1,3-dihydroindol-5-yl)piperazine-1-carboxylate
CID 110414727
benzyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 11154253
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 4-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1,4-diazepane-1-carboxylate
CID 69365153

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-(3,4-dihydro-2H-quinoxalin-1-yl)phenyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[4-(3,4-dihydro-2H-quinoxalin-1-yl)phenyl]piperazine-1-carboxylate (CID 66863213) is benzyl 4-[4-(3,4-dihydro-2H-quinoxalin-1-yl)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[4-(3,4-dihydro-2H-quinoxalin-1-yl)phenyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[4-(3,4-dihydro-2H-quinoxalin-1-yl)phenyl]piperazine-1-carboxylate is O=C(OCc1ccccc1)N1CCN(c2ccc(N3CCNc4ccccc43)cc2)CC1.
What is the InChIKey of benzyl 4-[4-(3,4-dihydro-2H-quinoxalin-1-yl)phenyl]piperazine-1-carboxylate?
The InChIKey is MQZGCADRRCVUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2/c31-26(32-20-21-6-2-1-3-7-21)29-18-16-28(17-19-29)22-10-12-23(13-11-22)30-15-14-27-24-8-4-5-9-25(24)30/h1-13,27H,14-20H2.
What are the key properties of benzyl 4-[4-(3,4-dihydro-2H-quinoxalin-1-yl)phenyl]piperazine-1-carboxylate?
benzyl 4-[4-(3,4-dihydro-2H-quinoxalin-1-yl)phenyl]piperazine-1-carboxylate has a molecular weight of 428.54 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[4-(3,4-dihydro-2H-quinoxalin-1-yl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 66863213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).