3-ethyl-7-[(4-methylpiperazin-1-yl)methyl]-3H-azepine

C14H23N3 — CID 126706503

IUPAC3-ethyl-7-[(4-methylpiperazin-1-yl)methyl]-3H-azepine
SMILESCCC1C=CC=C(CN2CCN(C)CC2)N=C1
InChIInChI=1S/C14H23N3/c1-3-13-5-4-6-14(15-11-13)12-17-9-7-16(2)8-10-17/h4-6,11,13H,3,7-10,12H2,1-2H3
InChIKeyDXOZGLUSZQBEDS-UHFFFAOYSA-N
MW233.36 g/mol
LogP1.78
Rot. Bonds3

About 3-ethyl-7-[(4-methylpiperazin-1-yl)methyl]-3H-azepine

3-ethyl-7-[(4-methylpiperazin-1-yl)methyl]-3H-azepine (PubChem CID 126706503) has the molecular formula C14H23N3 and a molecular weight of 233.36 g/mol. Its IUPAC name is 3-ethyl-7-[(4-methylpiperazin-1-yl)methyl]-3H-azepine.

Molecular Properties

Compound Name3-ethyl-7-[(4-methylpiperazin-1-yl)methyl]-3H-azepine
PubChem CID126706503
Molecular FormulaC14H23N3
Molecular Weight233.36 g/mol
Exact Mass233.19
IUPAC Name3-ethyl-7-[(4-methylpiperazin-1-yl)methyl]-3H-azepine
SMILESCCC1C=CC=C(CN2CCN(C)CC2)N=C1
InChIInChI=1S/C14H23N3/c1-3-13-5-4-6-14(15-11-13)12-17-9-7-16(2)8-10-17/h4-6,11,13H,3,7-10,12H2,1-2H3
InChIKeyDXOZGLUSZQBEDS-UHFFFAOYSA-N
XLogP1.78
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.36
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-7-[(4-methylpiperazin-1-yl)methyl]-3H-azepine?
The IUPAC name of 3-ethyl-7-[(4-methylpiperazin-1-yl)methyl]-3H-azepine (CID 126706503) is 3-ethyl-7-[(4-methylpiperazin-1-yl)methyl]-3H-azepine.
What is the SMILES notation for 3-ethyl-7-[(4-methylpiperazin-1-yl)methyl]-3H-azepine?
The canonical SMILES for 3-ethyl-7-[(4-methylpiperazin-1-yl)methyl]-3H-azepine is CCC1C=CC=C(CN2CCN(C)CC2)N=C1.
What is the InChIKey of 3-ethyl-7-[(4-methylpiperazin-1-yl)methyl]-3H-azepine?
The InChIKey is DXOZGLUSZQBEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3/c1-3-13-5-4-6-14(15-11-13)12-17-9-7-16(2)8-10-17/h4-6,11,13H,3,7-10,12H2,1-2H3.
What are the key properties of 3-ethyl-7-[(4-methylpiperazin-1-yl)methyl]-3H-azepine?
3-ethyl-7-[(4-methylpiperazin-1-yl)methyl]-3H-azepine has a molecular weight of 233.36 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-7-[(4-methylpiperazin-1-yl)methyl]-3H-azepine is sourced from PubChem (CID 126706503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).