[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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Related Compounds

(3S,4S)-4-methyl-1-[2-(4-methylphenyl)oxane-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 120951929
1-[(2R,3R)-2-(4-methylphenyl)oxane-3-carbonyl]piperidine-4-carboxylic acid
CID 125153754
(2-phenyloxan-3-yl)-piperazin-1-ylmethanone;hydrochloride
CID 119401034
(3-aminopyrrolidin-1-yl)-(2-phenyloxan-3-yl)methanone
CID 62068728
2-(4-methylphenyl)-N-(2-piperazin-1-ylethyl)oxane-3-carboxamide
CID 119445798
(4-methylpiperazin-1-yl)-(2-phenyloxan-3-yl)methanone
CID 56816540
1-[(2S,3S)-2-phenyloxane-3-carbonyl]-1,4-diazepan-5-one
CID 95589815
(3-amino-4-methylpyrrolidin-1-yl)-(2-phenyloxan-3-yl)methanone
CID 103575804
2-(4-methylphenyl)-N-piperidin-3-yloxane-3-carboxamide
CID 119425325
N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)-2-phenyloxane-3-carboxamide
CID 119454627
2-(4-methylphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)oxane-3-carboxamide
CID 120812341
2-[[(2S,3S)-2-(4-methylphenyl)oxane-3-carbonyl]amino]acetic acid
CID 125151438

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).