1-[4-[[(3S,5R)-4-ethyl-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone

C17H26N2O2 — CID 147523502

IUPAC1-[4-[[(3S,5R)-4-ethyl-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone
SMILESCCN1[C@H](C)CN(Cc2ccc(C(=O)CO)cc2)C[C@@H]1C
InChIInChI=1S/C17H26N2O2/c1-4-19-13(2)9-18(10-14(19)3)11-15-5-7-16(8-6-15)17(21)12-20/h5-8,13-14,20H,4,9-12H2,1-3H3/t13-,14+
InChIKeyFLQCKZGRDRUCGJ-OKILXGFUSA-N
MW290.41 g/mol
LogP1.78
Rot. Bonds5

About 1-[4-[[(3S,5R)-4-ethyl-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone

1-[4-[[(3S,5R)-4-ethyl-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone (PubChem CID 147523502) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 1-[4-[[(3S,5R)-4-ethyl-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[4-[[(3S,5R)-4-ethyl-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone
PubChem CID147523502
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name1-[4-[[(3S,5R)-4-ethyl-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone
SMILESCCN1[C@H](C)CN(Cc2ccc(C(=O)CO)cc2)C[C@@H]1C
InChIInChI=1S/C17H26N2O2/c1-4-19-13(2)9-18(10-14(19)3)11-15-5-7-16(8-6-15)17(21)12-20/h5-8,13-14,20H,4,9-12H2,1-3H3/t13-,14+
InChIKeyFLQCKZGRDRUCGJ-OKILXGFUSA-N
XLogP1.78
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[[(3R,5S)-3,5-dimethyl-4-(2-phenylethyl)piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone
CID 158824822
4-[(4-ethyl-3,5-dimethylpiperazin-1-yl)methyl]-N-hydroxybenzamide
CID 135269533
1-[4-[[(2R,6S)-2,6-dimethyl-4-[(4-thiophen-2-ylphenyl)methyl]piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone
CID 157339712
2-hydroxy-1-[4-[[(3S,5R)-4-(4-methoxybenzoyl)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]ethanone
CID 160501122
1-[4-[[(3S,5R)-4-[[2-(furan-2-yl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone
CID 161485556
4-[[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259792
4-[[(3R,5S)-4-butyl-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259883
1-[4-[[(3S,5R)-3,5-dimethyl-4-[3-(pyrrolidin-1-ylmethyl)benzoyl]piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone
CID 148715636
1-[4-[[(3S,5R)-4-[3-[(4-acetylpiperazin-1-yl)methyl]benzoyl]-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone
CID 158073855
4-[(4-ethyl-3-methylpiperazin-1-yl)methyl]benzoic acid
CID 63609405
4-[[(3S,5R)-4-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259804
1-[4-[[(3S,5R)-3,5-dimethyl-4-(3-pyridin-3-ylbenzoyl)piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone
CID 159750912

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(3S,5R)-4-ethyl-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone?
The IUPAC name of 1-[4-[[(3S,5R)-4-ethyl-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone (CID 147523502) is 1-[4-[[(3S,5R)-4-ethyl-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone.
What is the SMILES notation for 1-[4-[[(3S,5R)-4-ethyl-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone?
The canonical SMILES for 1-[4-[[(3S,5R)-4-ethyl-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone is CCN1[C@H](C)CN(Cc2ccc(C(=O)CO)cc2)C[C@@H]1C.
What is the InChIKey of 1-[4-[[(3S,5R)-4-ethyl-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone?
The InChIKey is FLQCKZGRDRUCGJ-OKILXGFUSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-4-19-13(2)9-18(10-14(19)3)11-15-5-7-16(8-6-15)17(21)12-20/h5-8,13-14,20H,4,9-12H2,1-3H3/t13-,14+.
What are the key properties of 1-[4-[[(3S,5R)-4-ethyl-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone?
1-[4-[[(3S,5R)-4-ethyl-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone has a molecular weight of 290.41 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(3S,5R)-4-ethyl-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone is sourced from PubChem (CID 147523502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).