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

C25H32N2O4 — CID 124998730

IUPAC[(3R)-3-(2-methoxyphenyl)-4-methylpiperazin-1-yl]-[4-(4-methoxyphenyl)oxan-4-yl]methanone
SMILESCOc1ccc(C2(C(=O)N3CCN(C)[C@H](c4ccccc4OC)C3)CCOCC2)cc1
InChIInChI=1S/C25H32N2O4/c1-26-14-15-27(18-22(26)21-6-4-5-7-23(21)30-3)24(28)25(12-16-31-17-13-25)19-8-10-20(29-2)11-9-19/h4-11,22H,12-18H2,1-3H3/t22-/m0/s1
InChIKeyRJSVVXDDMVOKIC-QFIPXVFZSA-N
MW424.54 g/mol
LogP3.27
Rot. Bonds5

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

[(3R)-3-(2-methoxyphenyl)-4-methylpiperazin-1-yl]-[4-(4-methoxyphenyl)oxan-4-yl]methanone (PubChem CID 124998730) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is [(3R)-3-(2-methoxyphenyl)-4-methylpiperazin-1-yl]-[4-(4-methoxyphenyl)oxan-4-yl]methanone.

Molecular Properties

Compound Name[(3R)-3-(2-methoxyphenyl)-4-methylpiperazin-1-yl]-[4-(4-methoxyphenyl)oxan-4-yl]methanone
PubChem CID124998730
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Name[(3R)-3-(2-methoxyphenyl)-4-methylpiperazin-1-yl]-[4-(4-methoxyphenyl)oxan-4-yl]methanone
SMILESCOc1ccc(C2(C(=O)N3CCN(C)[C@H](c4ccccc4OC)C3)CCOCC2)cc1
InChIInChI=1S/C25H32N2O4/c1-26-14-15-27(18-22(26)21-6-4-5-7-23(21)30-3)24(28)25(12-16-31-17-13-25)19-8-10-20(29-2)11-9-19/h4-11,22H,12-18H2,1-3H3/t22-/m0/s1
InChIKeyRJSVVXDDMVOKIC-QFIPXVFZSA-N
XLogP3.27
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(2-methoxyphenyl)-4-methylpiperazin-1-yl]-[4-(4-methoxyphenyl)oxan-4-yl]methanone?
The IUPAC name of [(3R)-3-(2-methoxyphenyl)-4-methylpiperazin-1-yl]-[4-(4-methoxyphenyl)oxan-4-yl]methanone (CID 124998730) is [(3R)-3-(2-methoxyphenyl)-4-methylpiperazin-1-yl]-[4-(4-methoxyphenyl)oxan-4-yl]methanone.
What is the SMILES notation for [(3R)-3-(2-methoxyphenyl)-4-methylpiperazin-1-yl]-[4-(4-methoxyphenyl)oxan-4-yl]methanone?
The canonical SMILES for [(3R)-3-(2-methoxyphenyl)-4-methylpiperazin-1-yl]-[4-(4-methoxyphenyl)oxan-4-yl]methanone is COc1ccc(C2(C(=O)N3CCN(C)[C@H](c4ccccc4OC)C3)CCOCC2)cc1.
What is the InChIKey of [(3R)-3-(2-methoxyphenyl)-4-methylpiperazin-1-yl]-[4-(4-methoxyphenyl)oxan-4-yl]methanone?
The InChIKey is RJSVVXDDMVOKIC-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-26-14-15-27(18-22(26)21-6-4-5-7-23(21)30-3)24(28)25(12-16-31-17-13-25)19-8-10-20(29-2)11-9-19/h4-11,22H,12-18H2,1-3H3/t22-/m0/s1.
What are the key properties of [(3R)-3-(2-methoxyphenyl)-4-methylpiperazin-1-yl]-[4-(4-methoxyphenyl)oxan-4-yl]methanone?
[(3R)-3-(2-methoxyphenyl)-4-methylpiperazin-1-yl]-[4-(4-methoxyphenyl)oxan-4-yl]methanone has a molecular weight of 424.54 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(2-methoxyphenyl)-4-methylpiperazin-1-yl]-[4-(4-methoxyphenyl)oxan-4-yl]methanone is sourced from PubChem (CID 124998730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).