2-methyl-6-[(4-propylpiperazin-1-yl)methyl]-4H-azepine

C15H25N3 — CID 134406208

IUPAC2-methyl-6-[(4-propylpiperazin-1-yl)methyl]-4H-azepine
SMILESCCCN1CCN(CC2=CCC=C(C)N=C2)CC1
InChIInChI=1S/C15H25N3/c1-3-7-17-8-10-18(11-9-17)13-15-6-4-5-14(2)16-12-15/h5-6,12H,3-4,7-11,13H2,1-2H3
InChIKeyCCZIITJKHHKJOS-UHFFFAOYSA-N
MW247.39 g/mol
LogP2.32
Rot. Bonds4

About 2-methyl-6-[(4-propylpiperazin-1-yl)methyl]-4H-azepine

2-methyl-6-[(4-propylpiperazin-1-yl)methyl]-4H-azepine (PubChem CID 134406208) has the molecular formula C15H25N3 and a molecular weight of 247.39 g/mol. Its IUPAC name is 2-methyl-6-[(4-propylpiperazin-1-yl)methyl]-4H-azepine.

Molecular Properties

Compound Name2-methyl-6-[(4-propylpiperazin-1-yl)methyl]-4H-azepine
PubChem CID134406208
Molecular FormulaC15H25N3
Molecular Weight247.39 g/mol
Exact Mass247.20
IUPAC Name2-methyl-6-[(4-propylpiperazin-1-yl)methyl]-4H-azepine
SMILESCCCN1CCN(CC2=CCC=C(C)N=C2)CC1
InChIInChI=1S/C15H25N3/c1-3-7-17-8-10-18(11-9-17)13-15-6-4-5-14(2)16-12-15/h5-6,12H,3-4,7-11,13H2,1-2H3
InChIKeyCCZIITJKHHKJOS-UHFFFAOYSA-N
XLogP2.32
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.39
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[(4-propylpiperazin-1-yl)methyl]-4H-azepine?
The IUPAC name of 2-methyl-6-[(4-propylpiperazin-1-yl)methyl]-4H-azepine (CID 134406208) is 2-methyl-6-[(4-propylpiperazin-1-yl)methyl]-4H-azepine.
What is the SMILES notation for 2-methyl-6-[(4-propylpiperazin-1-yl)methyl]-4H-azepine?
The canonical SMILES for 2-methyl-6-[(4-propylpiperazin-1-yl)methyl]-4H-azepine is CCCN1CCN(CC2=CCC=C(C)N=C2)CC1.
What is the InChIKey of 2-methyl-6-[(4-propylpiperazin-1-yl)methyl]-4H-azepine?
The InChIKey is CCZIITJKHHKJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3/c1-3-7-17-8-10-18(11-9-17)13-15-6-4-5-14(2)16-12-15/h5-6,12H,3-4,7-11,13H2,1-2H3.
What are the key properties of 2-methyl-6-[(4-propylpiperazin-1-yl)methyl]-4H-azepine?
2-methyl-6-[(4-propylpiperazin-1-yl)methyl]-4H-azepine has a molecular weight of 247.39 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[(4-propylpiperazin-1-yl)methyl]-4H-azepine is sourced from PubChem (CID 134406208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).