5-methyl-2-(4-methylpiperazin-1-yl)-3,4-dihydroazocine

C13H21N3 — CID 91415042

IUPAC5-methyl-2-(4-methylpiperazin-1-yl)-3,4-dihydroazocine
SMILESCC1=CC=C/N=C(/N2CCN(C)CC2)CC1
InChIInChI=1S/C13H21N3/c1-12-4-3-7-14-13(6-5-12)16-10-8-15(2)9-11-16/h3-4,7H,5-6,8-11H2,1-2H3/b7-3?,12-4?,14-13+
InChIKeyQJTWHQNIGAXBBC-HKNDDCJYSA-N
MW219.33 g/mol
LogP1.89
Rot. Bonds

About 5-methyl-2-(4-methylpiperazin-1-yl)-3,4-dihydroazocine

5-methyl-2-(4-methylpiperazin-1-yl)-3,4-dihydroazocine (PubChem CID 91415042) has the molecular formula C13H21N3 and a molecular weight of 219.33 g/mol. Its IUPAC name is 5-methyl-2-(4-methylpiperazin-1-yl)-3,4-dihydroazocine.

Molecular Properties

Compound Name5-methyl-2-(4-methylpiperazin-1-yl)-3,4-dihydroazocine
PubChem CID91415042
Molecular FormulaC13H21N3
Molecular Weight219.33 g/mol
Exact Mass219.17
IUPAC Name5-methyl-2-(4-methylpiperazin-1-yl)-3,4-dihydroazocine
SMILESCC1=CC=C/N=C(/N2CCN(C)CC2)CC1
InChIInChI=1S/C13H21N3/c1-12-4-3-7-14-13(6-5-12)16-10-8-15(2)9-11-16/h3-4,7H,5-6,8-11H2,1-2H3/b7-3?,12-4?,14-13+
InChIKeyQJTWHQNIGAXBBC-HKNDDCJYSA-N
XLogP1.89
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-Ethyl-2,3,4,4a-tetrahydropyrido[2,3-b]azepine
CID 10397320
2-(Piperidin-1-yl)-3H-azepine
CID 14115561
2-(4-methylpiperazin-1-yl)-3H-azepine
CID 90851137
(Z)-1-[4-[(2E,4E,6E)-2,6-bis(ethenyl)-5-methylocta-2,4,6-trienyl]piperazin-1-yl]-N-ethenylbut-2-en-1-imine
CID 126495587
(5Z,7Z)-2-(4-methylpiperazin-1-yl)-3,4-dihydroazocine
CID 142128652
(6Z,8Z)-2-(4-methylpiperazin-1-yl)-4,5-dihydro-3H-azonine
CID 142128671
Ethane;4-methylidene-2-(4-methylpiperazin-1-yl)-3,5-dihydroazepine
CID 142128682
(5Z,7Z)-7-methyl-2-piperazin-1-yl-3,4-dihydroazocine
CID 142941226
(4aE,6Z,8Z,10E)-1-methyl-2-methylimino-3,4-dihydrocycloocta[b]pyridin-5-amine
CID 164568249
(6Z,8Z)-N,1-di(propan-2-yl)-3,4-dihydrocycloocta[b]pyridin-2-imine
CID 173809943
(3E,5Z,6E)-3,6-bis[(Z)-but-2-enylidene]-N,1-bis(ethenyl)-4,5-di(ethylidene)piperidin-2-imine
CID 173933700
(6Z,8Z)-1-methyl-2-methylimino-3,4-dihydrocycloocta[b]pyridin-5-amine
CID 174020640

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(4-methylpiperazin-1-yl)-3,4-dihydroazocine?
The IUPAC name of 5-methyl-2-(4-methylpiperazin-1-yl)-3,4-dihydroazocine (CID 91415042) is 5-methyl-2-(4-methylpiperazin-1-yl)-3,4-dihydroazocine.
What is the SMILES notation for 5-methyl-2-(4-methylpiperazin-1-yl)-3,4-dihydroazocine?
The canonical SMILES for 5-methyl-2-(4-methylpiperazin-1-yl)-3,4-dihydroazocine is CC1=CC=C/N=C(/N2CCN(C)CC2)CC1.
What is the InChIKey of 5-methyl-2-(4-methylpiperazin-1-yl)-3,4-dihydroazocine?
The InChIKey is QJTWHQNIGAXBBC-HKNDDCJYSA-N. The full InChI is InChI=1S/C13H21N3/c1-12-4-3-7-14-13(6-5-12)16-10-8-15(2)9-11-16/h3-4,7H,5-6,8-11H2,1-2H3/b7-3?,12-4?,14-13+.
What are the key properties of 5-methyl-2-(4-methylpiperazin-1-yl)-3,4-dihydroazocine?
5-methyl-2-(4-methylpiperazin-1-yl)-3,4-dihydroazocine has a molecular weight of 219.33 g/mol, XLogP of 1.89, 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)-3,4-dihydroazocine is sourced from PubChem (CID 91415042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).