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

C26H30N2O3 — CID 161485556

IUPAC1-[4-[[(3S,5R)-4-[[2-(furan-2-yl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone
SMILESC[C@@H]1CN(Cc2ccc(C(=O)CO)cc2)C[C@H](C)N1Cc1ccccc1-c1ccco1
InChIInChI=1S/C26H30N2O3/c1-19-14-27(16-21-9-11-22(12-10-21)25(30)18-29)15-20(2)28(19)17-23-6-3-4-7-24(23)26-8-5-13-31-26/h3-13,19-20,29H,14-18H2,1-2H3/t19-,20+
InChIKeyWEXUSUYWDYQAGQ-BGYRXZFFSA-N
MW418.54 g/mol
LogP4.22
Rot. Bonds7

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

1-[4-[[(3S,5R)-4-[[2-(furan-2-yl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone (PubChem CID 161485556) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is 1-[4-[[(3S,5R)-4-[[2-(furan-2-yl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[4-[[(3S,5R)-4-[[2-(furan-2-yl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone
PubChem CID161485556
Molecular FormulaC26H30N2O3
Molecular Weight418.54 g/mol
Exact Mass418.23
IUPAC Name1-[4-[[(3S,5R)-4-[[2-(furan-2-yl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone
SMILESC[C@@H]1CN(Cc2ccc(C(=O)CO)cc2)C[C@H](C)N1Cc1ccccc1-c1ccco1
InChIInChI=1S/C26H30N2O3/c1-19-14-27(16-21-9-11-22(12-10-21)25(30)18-29)15-20(2)28(19)17-23-6-3-4-7-24(23)26-8-5-13-31-26/h3-13,19-20,29H,14-18H2,1-2H3/t19-,20+
InChIKeyWEXUSUYWDYQAGQ-BGYRXZFFSA-N
XLogP4.22
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-[[(3S,5R)-4-[[2-(furan-2-yl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone with MolForge

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Related Compounds

4-[[4-[[2-(furan-2-yl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxybenzamide
CID 135269550
1-[4-[[(3R,5S)-3,5-dimethyl-4-(2-phenylethyl)piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone
CID 158824822
1-[4-[[(3S,5R)-4-ethyl-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone
CID 147523502
1-[4-[[(2R,6S)-4-[3-(furan-2-yl)benzoyl]-2,6-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone
CID 148726594
1-[4-[[(2R,6S)-2,6-dimethyl-4-[(4-thiophen-2-ylphenyl)methyl]piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone
CID 157339712
4-[[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259792
1-[4-[[(2R,6S)-4-[2-(furan-3-yl)benzoyl]-2,6-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone
CID 147780272
methyl 4-[[(3R,5S)-4-[[2-(3,6-dihydro-2H-pyran-4-yl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate
CID 118367219
methyl 4-[[(3S)-4-[(2-iodophenyl)methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate
CID 135269460
methyl 4-[[(3S,5R)-4-[(2-fluorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate
CID 118367045
4-[[3,5-dimethyl-4-[[2-[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]methyl]piperazin-1-yl]methyl]-N-hydroxybenzamide
CID 135269730
2-hydroxy-1-[4-[[(3S,5R)-4-(4-methoxybenzoyl)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]ethanone
CID 160501122

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(3S,5R)-4-[[2-(furan-2-yl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone?
The IUPAC name of 1-[4-[[(3S,5R)-4-[[2-(furan-2-yl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone (CID 161485556) is 1-[4-[[(3S,5R)-4-[[2-(furan-2-yl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone.
What is the SMILES notation for 1-[4-[[(3S,5R)-4-[[2-(furan-2-yl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone?
The canonical SMILES for 1-[4-[[(3S,5R)-4-[[2-(furan-2-yl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone is C[C@@H]1CN(Cc2ccc(C(=O)CO)cc2)C[C@H](C)N1Cc1ccccc1-c1ccco1.
What is the InChIKey of 1-[4-[[(3S,5R)-4-[[2-(furan-2-yl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone?
The InChIKey is WEXUSUYWDYQAGQ-BGYRXZFFSA-N. The full InChI is InChI=1S/C26H30N2O3/c1-19-14-27(16-21-9-11-22(12-10-21)25(30)18-29)15-20(2)28(19)17-23-6-3-4-7-24(23)26-8-5-13-31-26/h3-13,19-20,29H,14-18H2,1-2H3/t19-,20+.
What are the key properties of 1-[4-[[(3S,5R)-4-[[2-(furan-2-yl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone?
1-[4-[[(3S,5R)-4-[[2-(furan-2-yl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone has a molecular weight of 418.54 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(3S,5R)-4-[[2-(furan-2-yl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone is sourced from PubChem (CID 161485556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).