1-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-(oxan-4-yl)ethanone

C20H30N2O2 — CID 157306935

IUPAC1-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-(oxan-4-yl)ethanone
SMILESCc1ccc(CN2CCN(C)CC2)cc1C(=O)CC1CCOCC1
InChIInChI=1S/C20H30N2O2/c1-16-3-4-18(15-22-9-7-21(2)8-10-22)13-19(16)20(23)14-17-5-11-24-12-6-17/h3-4,13,17H,5-12,14-15H2,1-2H3
InChIKeyBCOZUVOVSFINAH-UHFFFAOYSA-N
MW330.47 g/mol
LogP2.74
Rot. Bonds5

About 1-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-(oxan-4-yl)ethanone

1-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-(oxan-4-yl)ethanone (PubChem CID 157306935) has the molecular formula C20H30N2O2 and a molecular weight of 330.47 g/mol. Its IUPAC name is 1-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-(oxan-4-yl)ethanone.

Molecular Properties

Compound Name1-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-(oxan-4-yl)ethanone
PubChem CID157306935
Molecular FormulaC20H30N2O2
Molecular Weight330.47 g/mol
Exact Mass330.23
IUPAC Name1-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-(oxan-4-yl)ethanone
SMILESCc1ccc(CN2CCN(C)CC2)cc1C(=O)CC1CCOCC1
InChIInChI=1S/C20H30N2O2/c1-16-3-4-18(15-22-9-7-21(2)8-10-22)13-19(16)20(23)14-17-5-11-24-12-6-17/h3-4,13,17H,5-12,14-15H2,1-2H3
InChIKeyBCOZUVOVSFINAH-UHFFFAOYSA-N
XLogP2.74
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-(oxan-4-yl)ethanone?
The IUPAC name of 1-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-(oxan-4-yl)ethanone (CID 157306935) is 1-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-(oxan-4-yl)ethanone.
What is the SMILES notation for 1-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-(oxan-4-yl)ethanone?
The canonical SMILES for 1-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-(oxan-4-yl)ethanone is Cc1ccc(CN2CCN(C)CC2)cc1C(=O)CC1CCOCC1.
What is the InChIKey of 1-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-(oxan-4-yl)ethanone?
The InChIKey is BCOZUVOVSFINAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O2/c1-16-3-4-18(15-22-9-7-21(2)8-10-22)13-19(16)20(23)14-17-5-11-24-12-6-17/h3-4,13,17H,5-12,14-15H2,1-2H3.
What are the key properties of 1-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-(oxan-4-yl)ethanone?
1-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-(oxan-4-yl)ethanone has a molecular weight of 330.47 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-(oxan-4-yl)ethanone is sourced from PubChem (CID 157306935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).