5-methyl-2-(4-methylpiperazin-1-yl)-3H-azepine

C12H19N3 — CID 142941187

IUPAC5-methyl-2-(4-methylpiperazin-1-yl)-3H-azepine
SMILESCC1=CCC(N2CCN(C)CC2)=NC=C1
InChIInChI=1S/C12H19N3/c1-11-3-4-12(13-6-5-11)15-9-7-14(2)8-10-15/h3,5-6H,4,7-10H2,1-2H3
InChIKeyYHNZCYQTVZSITM-UHFFFAOYSA-N
MW205.31 g/mol
LogP1.50
Rot. Bonds

About 5-methyl-2-(4-methylpiperazin-1-yl)-3H-azepine

5-methyl-2-(4-methylpiperazin-1-yl)-3H-azepine (PubChem CID 142941187) has the molecular formula C12H19N3 and a molecular weight of 205.31 g/mol. Its IUPAC name is 5-methyl-2-(4-methylpiperazin-1-yl)-3H-azepine.

Molecular Properties

Compound Name5-methyl-2-(4-methylpiperazin-1-yl)-3H-azepine
PubChem CID142941187
Molecular FormulaC12H19N3
Molecular Weight205.31 g/mol
Exact Mass205.16
IUPAC Name5-methyl-2-(4-methylpiperazin-1-yl)-3H-azepine
SMILESCC1=CCC(N2CCN(C)CC2)=NC=C1
InChIInChI=1S/C12H19N3/c1-11-3-4-12(13-6-5-11)15-9-7-14(2)8-10-15/h3,5-6H,4,7-10H2,1-2H3
InChIKeyYHNZCYQTVZSITM-UHFFFAOYSA-N
XLogP1.50
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.31
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3H-Azepin-2-amine, N,N-diethyl-
CID 12218543
N,N-Dibutyl-3H-azepin-2-amine
CID 20311261
N,N-diethyl-4-methyl-3H-azepin-2-amine
CID 12218528
N,N-diethyl-6-methyl-3H-azepin-2-amine
CID 12218529
N,N-diethyl-5-methyl-3H-azepin-2-amine
CID 12218538
N,N-diethyl-3-methyl-3H-azepin-2-amine
CID 12218544
5-tert-butyl-N,N-diethyl-3H-azepin-2-amine
CID 13580907
N,N-diethyl-3,4-dimethyl-3H-azepin-2-amine
CID 85790493
N,N-diethyl-3,5-dimethyl-3H-azepin-2-amine
CID 85790494
N,N-diethyl-3,6-dimethyl-3H-azepin-2-amine
CID 85790496
N,N,5-trimethyl-3H-azepin-2-amine
CID 166441901
N,N-diethyl-3H-azepin-2-amine-3,4,5,6,7-d5
CID 172418768

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(4-methylpiperazin-1-yl)-3H-azepine?
The IUPAC name of 5-methyl-2-(4-methylpiperazin-1-yl)-3H-azepine (CID 142941187) is 5-methyl-2-(4-methylpiperazin-1-yl)-3H-azepine.
What is the SMILES notation for 5-methyl-2-(4-methylpiperazin-1-yl)-3H-azepine?
The canonical SMILES for 5-methyl-2-(4-methylpiperazin-1-yl)-3H-azepine is CC1=CCC(N2CCN(C)CC2)=NC=C1.
What is the InChIKey of 5-methyl-2-(4-methylpiperazin-1-yl)-3H-azepine?
The InChIKey is YHNZCYQTVZSITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3/c1-11-3-4-12(13-6-5-11)15-9-7-14(2)8-10-15/h3,5-6H,4,7-10H2,1-2H3.
What are the key properties of 5-methyl-2-(4-methylpiperazin-1-yl)-3H-azepine?
5-methyl-2-(4-methylpiperazin-1-yl)-3H-azepine has a molecular weight of 205.31 g/mol, XLogP of 1.50, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(4-methylpiperazin-1-yl)-3H-azepine is sourced from PubChem (CID 142941187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).