2-[1-(2,2-dimethylpropyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-2-yl]ethanol

C21H36N2O4 — CID 45205517

IUPAC2-[1-(2,2-dimethylpropyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-2-yl]ethanol
SMILESCOc1cc(CN2CCN(CC(C)(C)C)C(CCO)C2)cc(OC)c1OC
InChIInChI=1S/C21H36N2O4/c1-21(2,3)15-23-9-8-22(14-17(23)7-10-24)13-16-11-18(25-4)20(27-6)19(12-16)26-5/h11-12,17,24H,7-10,13-15H2,1-6H3
InChIKeyDGCWCTPRUOZQJM-UHFFFAOYSA-N
MW380.53 g/mol
LogP2.63
Rot. Bonds8

About 2-[1-(2,2-dimethylpropyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-2-yl]ethanol

2-[1-(2,2-dimethylpropyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-2-yl]ethanol (PubChem CID 45205517) has the molecular formula C21H36N2O4 and a molecular weight of 380.53 g/mol. Its IUPAC name is 2-[1-(2,2-dimethylpropyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[1-(2,2-dimethylpropyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-2-yl]ethanol
PubChem CID45205517
Molecular FormulaC21H36N2O4
Molecular Weight380.53 g/mol
Exact Mass380.27
IUPAC Name2-[1-(2,2-dimethylpropyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-2-yl]ethanol
SMILESCOc1cc(CN2CCN(CC(C)(C)C)C(CCO)C2)cc(OC)c1OC
InChIInChI=1S/C21H36N2O4/c1-21(2,3)15-23-9-8-22(14-17(23)7-10-24)13-16-11-18(25-4)20(27-6)19(12-16)26-5/h11-12,17,24H,7-10,13-15H2,1-6H3
InChIKeyDGCWCTPRUOZQJM-UHFFFAOYSA-N
XLogP2.63
TPSA54.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[1-(2,2-dimethylpropyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-2-yl]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-cyclopentyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 45224960
2-[(2R)-1-(2,2-dimethylpropyl)-4-[(4-methoxy-2,5-dimethylphenyl)methyl]piperazin-2-yl]ethanol
CID 51903120
2-[1-(1-propan-2-ylpiperidin-4-yl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 45178979
2-[1-(2,2-dimethylpropyl)-4-[(4-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 45211012
4-[[4-(cyclohexylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-2,6-dimethoxyphenol
CID 45247515
2-[(2R)-4-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl]ethanol
CID 98587425
4-[[3-(2-hydroxyethyl)-4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethoxyphenol
CID 45239967
2-[4-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-propan-2-ylpiperazin-2-yl]ethanol
CID 45189192
2-[4-[(3,5-difluorophenyl)methyl]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol
CID 45178650
2-[(2R)-4-(2,2-dimethylpropyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 51902403
2-[(2S)-4-(2,2-dimethylpropyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 29151767
2-[4-[(3,4-dimethoxy-2-pyridinyl)methyl]-1-(2-methylpropyl)piperazin-2-yl]ethanol
CID 70768891

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,2-dimethylpropyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-2-yl]ethanol?
The IUPAC name of 2-[1-(2,2-dimethylpropyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-2-yl]ethanol (CID 45205517) is 2-[1-(2,2-dimethylpropyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[1-(2,2-dimethylpropyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-2-yl]ethanol?
The canonical SMILES for 2-[1-(2,2-dimethylpropyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-2-yl]ethanol is COc1cc(CN2CCN(CC(C)(C)C)C(CCO)C2)cc(OC)c1OC.
What is the InChIKey of 2-[1-(2,2-dimethylpropyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-2-yl]ethanol?
The InChIKey is DGCWCTPRUOZQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N2O4/c1-21(2,3)15-23-9-8-22(14-17(23)7-10-24)13-16-11-18(25-4)20(27-6)19(12-16)26-5/h11-12,17,24H,7-10,13-15H2,1-6H3.
What are the key properties of 2-[1-(2,2-dimethylpropyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-2-yl]ethanol?
2-[1-(2,2-dimethylpropyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-2-yl]ethanol has a molecular weight of 380.53 g/mol, XLogP of 2.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,2-dimethylpropyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-2-yl]ethanol is sourced from PubChem (CID 45205517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).