2-[4-(7-bromoquinoxalin-2-yl)piperazin-1-yl]ethyl-tert-butylcarbamic acid

C19H26BrN5O2 — CID 68505498

IUPAC2-[4-(7-bromoquinoxalin-2-yl)piperazin-1-yl]ethyl-tert-butylcarbamic acid
SMILESCC(C)(C)N(CCN1CCN(c2cnc3ccc(Br)cc3n2)CC1)C(=O)O
InChIInChI=1S/C19H26BrN5O2/c1-19(2,3)25(18(26)27)11-8-23-6-9-24(10-7-23)17-13-21-15-5-4-14(20)12-16(15)22-17/h4-5,12-13H,6-11H2,1-3H3,(H,26,27)
InChIKeyHEVAPBRCEHOEDM-UHFFFAOYSA-N
MW436.35 g/mol
LogP3.29
Rot. Bonds4

About 2-[4-(7-bromoquinoxalin-2-yl)piperazin-1-yl]ethyl-tert-butylcarbamic acid

2-[4-(7-bromoquinoxalin-2-yl)piperazin-1-yl]ethyl-tert-butylcarbamic acid (PubChem CID 68505498) has the molecular formula C19H26BrN5O2 and a molecular weight of 436.35 g/mol. Its IUPAC name is 2-[4-(7-bromoquinoxalin-2-yl)piperazin-1-yl]ethyl-tert-butylcarbamic acid.

Molecular Properties

Compound Name2-[4-(7-bromoquinoxalin-2-yl)piperazin-1-yl]ethyl-tert-butylcarbamic acid
PubChem CID68505498
Molecular FormulaC19H26BrN5O2
Molecular Weight436.35 g/mol
Exact Mass435.13
IUPAC Name2-[4-(7-bromoquinoxalin-2-yl)piperazin-1-yl]ethyl-tert-butylcarbamic acid
SMILESCC(C)(C)N(CCN1CCN(c2cnc3ccc(Br)cc3n2)CC1)C(=O)O
InChIInChI=1S/C19H26BrN5O2/c1-19(2,3)25(18(26)27)11-8-23-6-9-24(10-7-23)17-13-21-15-5-4-14(20)12-16(15)22-17/h4-5,12-13H,6-11H2,1-3H3,(H,26,27)
InChIKeyHEVAPBRCEHOEDM-UHFFFAOYSA-N
XLogP3.29
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.35
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(7-bromoquinoxalin-2-yl)piperazin-1-yl]ethyl-tert-butylcarbamic acid?
The IUPAC name of 2-[4-(7-bromoquinoxalin-2-yl)piperazin-1-yl]ethyl-tert-butylcarbamic acid (CID 68505498) is 2-[4-(7-bromoquinoxalin-2-yl)piperazin-1-yl]ethyl-tert-butylcarbamic acid.
What is the SMILES notation for 2-[4-(7-bromoquinoxalin-2-yl)piperazin-1-yl]ethyl-tert-butylcarbamic acid?
The canonical SMILES for 2-[4-(7-bromoquinoxalin-2-yl)piperazin-1-yl]ethyl-tert-butylcarbamic acid is CC(C)(C)N(CCN1CCN(c2cnc3ccc(Br)cc3n2)CC1)C(=O)O.
What is the InChIKey of 2-[4-(7-bromoquinoxalin-2-yl)piperazin-1-yl]ethyl-tert-butylcarbamic acid?
The InChIKey is HEVAPBRCEHOEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrN5O2/c1-19(2,3)25(18(26)27)11-8-23-6-9-24(10-7-23)17-13-21-15-5-4-14(20)12-16(15)22-17/h4-5,12-13H,6-11H2,1-3H3,(H,26,27).
What are the key properties of 2-[4-(7-bromoquinoxalin-2-yl)piperazin-1-yl]ethyl-tert-butylcarbamic acid?
2-[4-(7-bromoquinoxalin-2-yl)piperazin-1-yl]ethyl-tert-butylcarbamic acid has a molecular weight of 436.35 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(7-bromoquinoxalin-2-yl)piperazin-1-yl]ethyl-tert-butylcarbamic acid is sourced from PubChem (CID 68505498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).