(4R)-3,4-dimethyl-2-piperazin-1-yl-4H-azepine

C12H19N3 — CID 143566763

IUPAC(4R)-3,4-dimethyl-2-piperazin-1-yl-4H-azepine
SMILESCC1=C(N2CCNCC2)N=CC=C[C@H]1C
InChIInChI=1S/C12H19N3/c1-10-4-3-5-14-12(11(10)2)15-8-6-13-7-9-15/h3-5,10,13H,6-9H2,1-2H3/t10-/m1/s1
InChIKeySNGALRRAVKRABJ-SNVBAGLBSA-N
MW205.31 g/mol
LogP1.40
Rot. Bonds1

About (4R)-3,4-dimethyl-2-piperazin-1-yl-4H-azepine

(4R)-3,4-dimethyl-2-piperazin-1-yl-4H-azepine (PubChem CID 143566763) has the molecular formula C12H19N3 and a molecular weight of 205.31 g/mol. Its IUPAC name is (4R)-3,4-dimethyl-2-piperazin-1-yl-4H-azepine.

Molecular Properties

Compound Name(4R)-3,4-dimethyl-2-piperazin-1-yl-4H-azepine
PubChem CID143566763
Molecular FormulaC12H19N3
Molecular Weight205.31 g/mol
Exact Mass205.16
IUPAC Name(4R)-3,4-dimethyl-2-piperazin-1-yl-4H-azepine
SMILESCC1=C(N2CCNCC2)N=CC=C[C@H]1C
InChIInChI=1S/C12H19N3/c1-10-4-3-5-14-12(11(10)2)15-8-6-13-7-9-15/h3-5,10,13H,6-9H2,1-2H3/t10-/m1/s1
InChIKeySNGALRRAVKRABJ-SNVBAGLBSA-N
XLogP1.40
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.31
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R)-3,4-dimethyl-2-piperazin-1-yl-4H-azepine?
The IUPAC name of (4R)-3,4-dimethyl-2-piperazin-1-yl-4H-azepine (CID 143566763) is (4R)-3,4-dimethyl-2-piperazin-1-yl-4H-azepine.
What is the SMILES notation for (4R)-3,4-dimethyl-2-piperazin-1-yl-4H-azepine?
The canonical SMILES for (4R)-3,4-dimethyl-2-piperazin-1-yl-4H-azepine is CC1=C(N2CCNCC2)N=CC=C[C@H]1C.
What is the InChIKey of (4R)-3,4-dimethyl-2-piperazin-1-yl-4H-azepine?
The InChIKey is SNGALRRAVKRABJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H19N3/c1-10-4-3-5-14-12(11(10)2)15-8-6-13-7-9-15/h3-5,10,13H,6-9H2,1-2H3/t10-/m1/s1.
What are the key properties of (4R)-3,4-dimethyl-2-piperazin-1-yl-4H-azepine?
(4R)-3,4-dimethyl-2-piperazin-1-yl-4H-azepine has a molecular weight of 205.31 g/mol, XLogP of 1.40, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3,4-dimethyl-2-piperazin-1-yl-4H-azepine is sourced from PubChem (CID 143566763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).