2-(3-ethylpiperazin-1-yl)-6-methyl-3H-azepine

C13H21N3 — CID 142941169

IUPAC2-(3-ethylpiperazin-1-yl)-6-methyl-3H-azepine
SMILESCCC1CN(C2=NC=C(C)C=CC2)CCN1
InChIInChI=1S/C13H21N3/c1-3-12-10-16(8-7-14-12)13-6-4-5-11(2)9-15-13/h4-5,9,12,14H,3,6-8,10H2,1-2H3
InChIKeyCCLMFNDILSAZGY-UHFFFAOYSA-N
MW219.33 g/mol
LogP1.93
Rot. Bonds1

About 2-(3-ethylpiperazin-1-yl)-6-methyl-3H-azepine

2-(3-ethylpiperazin-1-yl)-6-methyl-3H-azepine (PubChem CID 142941169) has the molecular formula C13H21N3 and a molecular weight of 219.33 g/mol. Its IUPAC name is 2-(3-ethylpiperazin-1-yl)-6-methyl-3H-azepine.

Molecular Properties

Compound Name2-(3-ethylpiperazin-1-yl)-6-methyl-3H-azepine
PubChem CID142941169
Molecular FormulaC13H21N3
Molecular Weight219.33 g/mol
Exact Mass219.17
IUPAC Name2-(3-ethylpiperazin-1-yl)-6-methyl-3H-azepine
SMILESCCC1CN(C2=NC=C(C)C=CC2)CCN1
InChIInChI=1S/C13H21N3/c1-3-12-10-16(8-7-14-12)13-6-4-5-11(2)9-15-13/h4-5,9,12,14H,3,6-8,10H2,1-2H3
InChIKeyCCLMFNDILSAZGY-UHFFFAOYSA-N
XLogP1.93
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-2-piperazin-1-yl-3H-azepine
CID 56612312
2-piperazin-1-yl-3H-azepine
CID 57155137
2-(3-Methylpiperazin-1-yl)-3,4-dihydroazocine
CID 123782633
6-ethyl-2-piperazin-1-yl-3H-azepine
CID 132001988
2,3,4,10a-tetrahydro-1H-pyrazino[1,2-a]quinazoline
CID 141050651
2-(3-methylpiperazin-1-yl)-3H-azepine
CID 142940907
ethane;1-N-ethyl-2-N,3-dimethyl-1-N-(6-methyl-3H-azepin-2-yl)butane-1,2-diamine;2-(3-ethylpiperazin-1-yl)-6-methyl-3H-azepine
CID 142941168
(5Z,7Z)-7-methyl-2-piperazin-1-yl-3,4-dihydroazocine
CID 142941226
6-methyl-2-piperazin-1-yl-3H-azepine
CID 142941257
1-N-ethyl-2-N-methyl-1-N-(5-methyl-3H-azepin-2-yl)propane-1,2-diamine
CID 142941284
N,N-dimethyl-1-piperazin-1-yl-8H-cyclohepta[c]pyridin-7-amine
CID 143096898
N,N-dimethyl-3-[[(5E)-4-methyl-5-[(Z)-pent-2-enylidene]-2-(piperazin-1-ylmethyl)-1,4-dihydropyrimidin-6-ylidene]amino]propan-1-amine;ethane
CID 143396961

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylpiperazin-1-yl)-6-methyl-3H-azepine?
The IUPAC name of 2-(3-ethylpiperazin-1-yl)-6-methyl-3H-azepine (CID 142941169) is 2-(3-ethylpiperazin-1-yl)-6-methyl-3H-azepine.
What is the SMILES notation for 2-(3-ethylpiperazin-1-yl)-6-methyl-3H-azepine?
The canonical SMILES for 2-(3-ethylpiperazin-1-yl)-6-methyl-3H-azepine is CCC1CN(C2=NC=C(C)C=CC2)CCN1.
What is the InChIKey of 2-(3-ethylpiperazin-1-yl)-6-methyl-3H-azepine?
The InChIKey is CCLMFNDILSAZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3/c1-3-12-10-16(8-7-14-12)13-6-4-5-11(2)9-15-13/h4-5,9,12,14H,3,6-8,10H2,1-2H3.
What are the key properties of 2-(3-ethylpiperazin-1-yl)-6-methyl-3H-azepine?
2-(3-ethylpiperazin-1-yl)-6-methyl-3H-azepine has a molecular weight of 219.33 g/mol, XLogP of 1.93, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylpiperazin-1-yl)-6-methyl-3H-azepine is sourced from PubChem (CID 142941169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).