[2-(4-methylphenyl)oxan-3-yl]-(3-methylpiperazin-1-yl)methanone

C18H26N2O2 — CID 119577255

IUPAC[2-(4-methylphenyl)oxan-3-yl]-(3-methylpiperazin-1-yl)methanone
SMILESCc1ccc(C2OCCCC2C(=O)N2CCNC(C)C2)cc1
InChIInChI=1S/C18H26N2O2/c1-13-5-7-15(8-6-13)17-16(4-3-11-22-17)18(21)20-10-9-19-14(2)12-20/h5-8,14,16-17,19H,3-4,9-12H2,1-2H3
InChIKeyQMDUDPHLQXRYFV-UHFFFAOYSA-N
MW302.42 g/mol
LogP2.28
Rot. Bonds2

About [2-(4-methylphenyl)oxan-3-yl]-(3-methylpiperazin-1-yl)methanone

[2-(4-methylphenyl)oxan-3-yl]-(3-methylpiperazin-1-yl)methanone (PubChem CID 119577255) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is [2-(4-methylphenyl)oxan-3-yl]-(3-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-(4-methylphenyl)oxan-3-yl]-(3-methylpiperazin-1-yl)methanone
PubChem CID119577255
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name[2-(4-methylphenyl)oxan-3-yl]-(3-methylpiperazin-1-yl)methanone
SMILESCc1ccc(C2OCCCC2C(=O)N2CCNC(C)C2)cc1
InChIInChI=1S/C18H26N2O2/c1-13-5-7-15(8-6-13)17-16(4-3-11-22-17)18(21)20-10-9-19-14(2)12-20/h5-8,14,16-17,19H,3-4,9-12H2,1-2H3
InChIKeyQMDUDPHLQXRYFV-UHFFFAOYSA-N
XLogP2.28
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)oxan-3-yl]-(3-methylpiperazin-1-yl)methanone?
The IUPAC name of [2-(4-methylphenyl)oxan-3-yl]-(3-methylpiperazin-1-yl)methanone (CID 119577255) is [2-(4-methylphenyl)oxan-3-yl]-(3-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-(4-methylphenyl)oxan-3-yl]-(3-methylpiperazin-1-yl)methanone?
The canonical SMILES for [2-(4-methylphenyl)oxan-3-yl]-(3-methylpiperazin-1-yl)methanone is Cc1ccc(C2OCCCC2C(=O)N2CCNC(C)C2)cc1.
What is the InChIKey of [2-(4-methylphenyl)oxan-3-yl]-(3-methylpiperazin-1-yl)methanone?
The InChIKey is QMDUDPHLQXRYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-13-5-7-15(8-6-13)17-16(4-3-11-22-17)18(21)20-10-9-19-14(2)12-20/h5-8,14,16-17,19H,3-4,9-12H2,1-2H3.
What are the key properties of [2-(4-methylphenyl)oxan-3-yl]-(3-methylpiperazin-1-yl)methanone?
[2-(4-methylphenyl)oxan-3-yl]-(3-methylpiperazin-1-yl)methanone has a molecular weight of 302.42 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)oxan-3-yl]-(3-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 119577255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).