[4-(2-chlorophenyl)oxan-4-yl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone

C18H25ClN2O2 — CID 124589977

IUPAC[4-(2-chlorophenyl)oxan-4-yl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)C2(c3ccccc3Cl)CCOCC2)C[C@H](C)N1
InChIInChI=1S/C18H25ClN2O2/c1-13-11-21(12-14(2)20-13)17(22)18(7-9-23-10-8-18)15-5-3-4-6-16(15)19/h3-6,13-14,20H,7-12H2,1-2H3/t13-,14+
InChIKeyJRTMVKQLMCGNOG-OKILXGFUSA-N
MW336.86 g/mol
LogP2.60
Rot. Bonds2

About [4-(2-chlorophenyl)oxan-4-yl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone

[4-(2-chlorophenyl)oxan-4-yl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone (PubChem CID 124589977) has the molecular formula C18H25ClN2O2 and a molecular weight of 336.86 g/mol. Its IUPAC name is [4-(2-chlorophenyl)oxan-4-yl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(2-chlorophenyl)oxan-4-yl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone
PubChem CID124589977
Molecular FormulaC18H25ClN2O2
Molecular Weight336.86 g/mol
Exact Mass336.16
IUPAC Name[4-(2-chlorophenyl)oxan-4-yl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)C2(c3ccccc3Cl)CCOCC2)C[C@H](C)N1
InChIInChI=1S/C18H25ClN2O2/c1-13-11-21(12-14(2)20-13)17(22)18(7-9-23-10-8-18)15-5-3-4-6-16(15)19/h3-6,13-14,20H,7-12H2,1-2H3/t13-,14+
InChIKeyJRTMVKQLMCGNOG-OKILXGFUSA-N
XLogP2.60
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.86
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(2-chlorophenyl)oxan-4-yl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone?
The IUPAC name of [4-(2-chlorophenyl)oxan-4-yl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone (CID 124589977) is [4-(2-chlorophenyl)oxan-4-yl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone.
What is the SMILES notation for [4-(2-chlorophenyl)oxan-4-yl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone?
The canonical SMILES for [4-(2-chlorophenyl)oxan-4-yl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone is C[C@@H]1CN(C(=O)C2(c3ccccc3Cl)CCOCC2)C[C@H](C)N1.
What is the InChIKey of [4-(2-chlorophenyl)oxan-4-yl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone?
The InChIKey is JRTMVKQLMCGNOG-OKILXGFUSA-N. The full InChI is InChI=1S/C18H25ClN2O2/c1-13-11-21(12-14(2)20-13)17(22)18(7-9-23-10-8-18)15-5-3-4-6-16(15)19/h3-6,13-14,20H,7-12H2,1-2H3/t13-,14+.
What are the key properties of [4-(2-chlorophenyl)oxan-4-yl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone?
[4-(2-chlorophenyl)oxan-4-yl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone has a molecular weight of 336.86 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chlorophenyl)oxan-4-yl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone is sourced from PubChem (CID 124589977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).