(4-methylcyclohexa-1,3-dien-1-yl)-(4-methylpiperazin-1-yl)methanone

C13H20N2O — CID 91541570

IUPAC(4-methylcyclohexa-1,3-dien-1-yl)-(4-methylpiperazin-1-yl)methanone
SMILESCC1=CC=C(C(=O)N2CCN(C)CC2)CC1
InChIInChI=1S/C13H20N2O/c1-11-3-5-12(6-4-11)13(16)15-9-7-14(2)8-10-15/h3,5H,4,6-10H2,1-2H3
InChIKeyBKKAGCWNBPZQDP-UHFFFAOYSA-N
MW220.32 g/mol
LogP1.43
Rot. Bonds1

About (4-methylcyclohexa-1,3-dien-1-yl)-(4-methylpiperazin-1-yl)methanone

(4-methylcyclohexa-1,3-dien-1-yl)-(4-methylpiperazin-1-yl)methanone (PubChem CID 91541570) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is (4-methylcyclohexa-1,3-dien-1-yl)-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(4-methylcyclohexa-1,3-dien-1-yl)-(4-methylpiperazin-1-yl)methanone
PubChem CID91541570
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Name(4-methylcyclohexa-1,3-dien-1-yl)-(4-methylpiperazin-1-yl)methanone
SMILESCC1=CC=C(C(=O)N2CCN(C)CC2)CC1
InChIInChI=1S/C13H20N2O/c1-11-3-5-12(6-4-11)13(16)15-9-7-14(2)8-10-15/h3,5H,4,6-10H2,1-2H3
InChIKeyBKKAGCWNBPZQDP-UHFFFAOYSA-N
XLogP1.43
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

cyclopenten-1-yl-[(2R)-4-methyl-2-propan-2-ylpiperazin-1-yl]methanone
CID 97226419
(4-Ethylidenepiperidin-1-yl)-(4-fluorocyclohexa-1,5-dien-1-yl)methanone
CID 164059830
(7-Fluoro-2-methylcyclohepta-1,3-dien-1-yl)-piperidin-1-ylmethanone
CID 166838536
(2-Fluoro-6-methylcyclohexa-1,5-dien-1-yl)-piperidin-1-ylmethanone
CID 167114459
(E)-2-butyl-1-piperidin-1-ylhept-2-en-1-one
CID 101499817
(4-Methylpiperazin-1-yl)-[3-methyl-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methanone
CID 162579432
Cyclohexen-1-yl(piperidin-1-yl)methanone
CID 14028205
Cyclohexa-1,3-dien-1-yl(piperidin-1-yl)methanone
CID 17915762
1,3-cyclohexadiene-1-carboxylic acid N,N-diethylamide
CID 19699028
Cyclohexen-1-yl(piperazin-1-yl)methanone
CID 21183979
N-(1-cyclopenten-1-ylcarbonyl)piperazine
CID 21183998
(5-Methylidenecyclohexa-1,3-dien-1-yl)-piperazin-1-ylmethanone
CID 21257349

Frequently Asked Questions

What is the IUPAC name of (4-methylcyclohexa-1,3-dien-1-yl)-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of (4-methylcyclohexa-1,3-dien-1-yl)-(4-methylpiperazin-1-yl)methanone (CID 91541570) is (4-methylcyclohexa-1,3-dien-1-yl)-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for (4-methylcyclohexa-1,3-dien-1-yl)-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for (4-methylcyclohexa-1,3-dien-1-yl)-(4-methylpiperazin-1-yl)methanone is CC1=CC=C(C(=O)N2CCN(C)CC2)CC1.
What is the InChIKey of (4-methylcyclohexa-1,3-dien-1-yl)-(4-methylpiperazin-1-yl)methanone?
The InChIKey is BKKAGCWNBPZQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O/c1-11-3-5-12(6-4-11)13(16)15-9-7-14(2)8-10-15/h3,5H,4,6-10H2,1-2H3.
What are the key properties of (4-methylcyclohexa-1,3-dien-1-yl)-(4-methylpiperazin-1-yl)methanone?
(4-methylcyclohexa-1,3-dien-1-yl)-(4-methylpiperazin-1-yl)methanone has a molecular weight of 220.32 g/mol, XLogP of 1.43, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylcyclohexa-1,3-dien-1-yl)-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 91541570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).