3-methyl-2-piperazin-1-yl-3H-azepine

C11H17N3 — CID 56612312

IUPAC3-methyl-2-piperazin-1-yl-3H-azepine
SMILESCC1C=CC=CN=C1N1CCNCC1
InChIInChI=1S/C11H17N3/c1-10-4-2-3-5-13-11(10)14-8-6-12-7-9-14/h2-5,10,12H,6-9H2,1H3
InChIKeyCHDXYKVCPXMRLZ-UHFFFAOYSA-N
MW191.28 g/mol
LogP1.01
Rot. Bonds

About 3-methyl-2-piperazin-1-yl-3H-azepine

3-methyl-2-piperazin-1-yl-3H-azepine (PubChem CID 56612312) has the molecular formula C11H17N3 and a molecular weight of 191.28 g/mol. Its IUPAC name is 3-methyl-2-piperazin-1-yl-3H-azepine.

Molecular Properties

Compound Name3-methyl-2-piperazin-1-yl-3H-azepine
PubChem CID56612312
Molecular FormulaC11H17N3
Molecular Weight191.28 g/mol
Exact Mass191.14
IUPAC Name3-methyl-2-piperazin-1-yl-3H-azepine
SMILESCC1C=CC=CN=C1N1CCNCC1
InChIInChI=1S/C11H17N3/c1-10-4-2-3-5-13-11(10)14-8-6-12-7-9-14/h2-5,10,12H,6-9H2,1H3
InChIKeyCHDXYKVCPXMRLZ-UHFFFAOYSA-N
XLogP1.01
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 ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N,N-diethyl-5-(piperidin-4-yl)-3H-azepin-2-amine
CID 172418747
2-piperazin-1-yl-3H-azepine
CID 57155137
2-(4-methylpiperazin-1-yl)-3H-azepine
CID 90851137
2-(3-Methylpiperazin-1-yl)-3,4-dihydroazocine
CID 123782633
6-ethyl-2-piperazin-1-yl-3H-azepine
CID 132001988
N'-(3-methyl-3,6-dihydro-2H-azepin-7-yl)-N-propylethane-1,2-diamine
CID 142238227
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
(2E)-1-methyl-2-(3-methylpent-2-enylidene)-4-piperazin-1-ylpyrimidine
CID 176942034

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-piperazin-1-yl-3H-azepine?
The IUPAC name of 3-methyl-2-piperazin-1-yl-3H-azepine (CID 56612312) is 3-methyl-2-piperazin-1-yl-3H-azepine.
What is the SMILES notation for 3-methyl-2-piperazin-1-yl-3H-azepine?
The canonical SMILES for 3-methyl-2-piperazin-1-yl-3H-azepine is CC1C=CC=CN=C1N1CCNCC1.
What is the InChIKey of 3-methyl-2-piperazin-1-yl-3H-azepine?
The InChIKey is CHDXYKVCPXMRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3/c1-10-4-2-3-5-13-11(10)14-8-6-12-7-9-14/h2-5,10,12H,6-9H2,1H3.
What are the key properties of 3-methyl-2-piperazin-1-yl-3H-azepine?
3-methyl-2-piperazin-1-yl-3H-azepine has a molecular weight of 191.28 g/mol, XLogP of 1.01, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-piperazin-1-yl-3H-azepine is sourced from PubChem (CID 56612312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).