2-[4-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one

C21H26N2O4 — CID 13298564

IUPAC2-[4-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one
SMILESCOc1ccc([C@@H](O)CN2CCN(c3cccccc3=O)CC2)cc1OC
InChIInChI=1S/C21H26N2O4/c1-26-20-9-8-16(14-21(20)27-2)19(25)15-22-10-12-23(13-11-22)17-6-4-3-5-7-18(17)24/h3-9,14,19,25H,10-13,15H2,1-2H3/t19-/m0/s1
InChIKeySGEKLKJQLHJVDK-IBGZPJMESA-N
MW370.45 g/mol
LogP1.92
Rot. Bonds6

About 2-[4-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one

2-[4-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one (PubChem CID 13298564) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is 2-[4-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-[4-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one
PubChem CID13298564
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name2-[4-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one
SMILESCOc1ccc([C@@H](O)CN2CCN(c3cccccc3=O)CC2)cc1OC
InChIInChI=1S/C21H26N2O4/c1-26-20-9-8-16(14-21(20)27-2)19(25)15-22-10-12-23(13-11-22)17-6-4-3-5-7-18(17)24/h3-9,14,19,25H,10-13,15H2,1-2H3/t19-/m0/s1
InChIKeySGEKLKJQLHJVDK-IBGZPJMESA-N
XLogP1.92
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one with MolForge

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Related Compounds

2-[4-[2-hydroxy-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one
CID 15592159
2-[4-(3-chlorophenyl)piperazin-1-yl]-1-(3,4-dimethoxyphenyl)ethanol
CID 53180160
(1R)-1-(3,4-dimethoxyphenyl)-2-[4-(4-methylphenyl)piperazin-1-yl]ethanol
CID 95104734
1-(3,4-dimethoxyphenyl)-2-piperidin-1-ylethanol
CID 56686974
2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1-(3-methoxy-4-phenylmethoxyphenyl)ethanol
CID 58899964
(1S)-2-(4-cyclohexylpiperazin-1-yl)-1-(3,4-dimethoxyphenyl)ethanol
CID 95104680
(1S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-1-(4-methoxyphenyl)ethanol
CID 7036660
4-[1-hydroxy-2-[4-(2-hydroxyphenyl)piperazin-1-yl]ethyl]benzene-1,2-diol
CID 176946490
3-(3,4-dimethoxyphenyl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]prop-2-en-1-one
CID 70430326
methyl 3-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenylpropanoate
CID 19433554
(1R)-2-[4-(2-chlorophenyl)piperazin-1-yl]-1-phenylethanol
CID 2101809
1-(3-chloro-4-methoxyphenyl)-2-pyrrolidin-1-ylethanol
CID 82120406

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-[4-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one (CID 13298564) is 2-[4-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-[4-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-[4-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one is COc1ccc([C@@H](O)CN2CCN(c3cccccc3=O)CC2)cc1OC.
What is the InChIKey of 2-[4-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one?
The InChIKey is SGEKLKJQLHJVDK-IBGZPJMESA-N. The full InChI is InChI=1S/C21H26N2O4/c1-26-20-9-8-16(14-21(20)27-2)19(25)15-22-10-12-23(13-11-22)17-6-4-3-5-7-18(17)24/h3-9,14,19,25H,10-13,15H2,1-2H3/t19-/m0/s1.
What are the key properties of 2-[4-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one?
2-[4-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one has a molecular weight of 370.45 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 13298564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).