2-(3-methylpiperazin-1-yl)-3H-azepine

C11H17N3 — CID 142940907

IUPAC2-(3-methylpiperazin-1-yl)-3H-azepine
SMILESCC1CN(C2=NC=CC=CC2)CCN1
InChIInChI=1S/C11H17N3/c1-10-9-14(8-7-12-10)11-5-3-2-4-6-13-11/h2-4,6,10,12H,5,7-9H2,1H3
InChIKeyRRPUIEVCVQKGRC-UHFFFAOYSA-N
MW191.28 g/mol
LogP1.15
Rot. Bonds

About 2-(3-methylpiperazin-1-yl)-3H-azepine

2-(3-methylpiperazin-1-yl)-3H-azepine (PubChem CID 142940907) has the molecular formula C11H17N3 and a molecular weight of 191.28 g/mol. Its IUPAC name is 2-(3-methylpiperazin-1-yl)-3H-azepine.

Molecular Properties

Compound Name2-(3-methylpiperazin-1-yl)-3H-azepine
PubChem CID142940907
Molecular FormulaC11H17N3
Molecular Weight191.28 g/mol
Exact Mass191.14
IUPAC Name2-(3-methylpiperazin-1-yl)-3H-azepine
SMILESCC1CN(C2=NC=CC=CC2)CCN1
InChIInChI=1S/C11H17N3/c1-10-9-14(8-7-12-10)11-5-3-2-4-6-13-11/h2-4,6,10,12H,5,7-9H2,1H3
InChIKeyRRPUIEVCVQKGRC-UHFFFAOYSA-N
XLogP1.15
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.28
LogP ≤ 51.15
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-(4-methylpiperazin-1-yl)-3H-azepine
CID 90851137
N-[(2Z)-hepta-2,5-dien-2-yl]-N'-piperidin-3-ylpropanimidamide
CID 91561321
1-(3-methylpiperazin-1-yl)-N-prop-1-enylpropan-1-imine
CID 123586617
2-(3-Methylpiperazin-1-yl)-3,4-dihydroazocine
CID 123782633
2-(4,5-dihydro-1H-imidazol-2-yl)-1,2-dihydropyridine
CID 129304100
6-ethyl-2-piperazin-1-yl-3H-azepine
CID 132001988
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

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylpiperazin-1-yl)-3H-azepine?
The IUPAC name of 2-(3-methylpiperazin-1-yl)-3H-azepine (CID 142940907) is 2-(3-methylpiperazin-1-yl)-3H-azepine.
What is the SMILES notation for 2-(3-methylpiperazin-1-yl)-3H-azepine?
The canonical SMILES for 2-(3-methylpiperazin-1-yl)-3H-azepine is CC1CN(C2=NC=CC=CC2)CCN1.
What is the InChIKey of 2-(3-methylpiperazin-1-yl)-3H-azepine?
The InChIKey is RRPUIEVCVQKGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3/c1-10-9-14(8-7-12-10)11-5-3-2-4-6-13-11/h2-4,6,10,12H,5,7-9H2,1H3.
What are the key properties of 2-(3-methylpiperazin-1-yl)-3H-azepine?
2-(3-methylpiperazin-1-yl)-3H-azepine has a molecular weight of 191.28 g/mol, XLogP of 1.15, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylpiperazin-1-yl)-3H-azepine is sourced from PubChem (CID 142940907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).