7-[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]-4-methyl-4,5-dihydro-3H-azepine

C15H27N3 — CID 156866524

IUPAC7-[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]-4-methyl-4,5-dihydro-3H-azepine
SMILESCCN1[C@H](C)CN(C2=CCC(C)CC=N2)C[C@@H]1C
InChIInChI=1S/C15H27N3/c1-5-18-13(3)10-17(11-14(18)4)15-7-6-12(2)8-9-16-15/h7,9,12-14H,5-6,8,10-11H2,1-4H3/t12?,13-,14+
InChIKeyMFBZXUNUWSYFMN-AGUYFDCRSA-N
MW249.40 g/mol
LogP2.74
Rot. Bonds2

About 7-[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]-4-methyl-4,5-dihydro-3H-azepine

7-[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]-4-methyl-4,5-dihydro-3H-azepine (PubChem CID 156866524) has the molecular formula C15H27N3 and a molecular weight of 249.40 g/mol. Its IUPAC name is 7-[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]-4-methyl-4,5-dihydro-3H-azepine.

Molecular Properties

Compound Name7-[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]-4-methyl-4,5-dihydro-3H-azepine
PubChem CID156866524
Molecular FormulaC15H27N3
Molecular Weight249.40 g/mol
Exact Mass249.22
IUPAC Name7-[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]-4-methyl-4,5-dihydro-3H-azepine
SMILESCCN1[C@H](C)CN(C2=CCC(C)CC=N2)C[C@@H]1C
InChIInChI=1S/C15H27N3/c1-5-18-13(3)10-17(11-14(18)4)15-7-6-12(2)8-9-16-15/h7,9,12-14H,5-6,8,10-11H2,1-4H3/t12?,13-,14+
InChIKeyMFBZXUNUWSYFMN-AGUYFDCRSA-N
XLogP2.74
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]-4-methyl-4,5-dihydro-3H-azepine?
The IUPAC name of 7-[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]-4-methyl-4,5-dihydro-3H-azepine (CID 156866524) is 7-[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]-4-methyl-4,5-dihydro-3H-azepine.
What is the SMILES notation for 7-[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]-4-methyl-4,5-dihydro-3H-azepine?
The canonical SMILES for 7-[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]-4-methyl-4,5-dihydro-3H-azepine is CCN1[C@H](C)CN(C2=CCC(C)CC=N2)C[C@@H]1C.
What is the InChIKey of 7-[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]-4-methyl-4,5-dihydro-3H-azepine?
The InChIKey is MFBZXUNUWSYFMN-AGUYFDCRSA-N. The full InChI is InChI=1S/C15H27N3/c1-5-18-13(3)10-17(11-14(18)4)15-7-6-12(2)8-9-16-15/h7,9,12-14H,5-6,8,10-11H2,1-4H3/t12?,13-,14+.
What are the key properties of 7-[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]-4-methyl-4,5-dihydro-3H-azepine?
7-[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]-4-methyl-4,5-dihydro-3H-azepine has a molecular weight of 249.40 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]-4-methyl-4,5-dihydro-3H-azepine is sourced from PubChem (CID 156866524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).