2-[4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]piperazine-1,4-diium-1-yl]ethanol

C21H29ClN2O3+2 — CID 8003274

IUPAC2-[4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]piperazine-1,4-diium-1-yl]ethanol
SMILESCOc1cc(C[NH+]2CC[NH+](CCO)CC2)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C21H27ClN2O3/c1-26-21-14-18(15-24-10-8-23(9-11-24)12-13-25)4-7-20(21)27-16-17-2-5-19(22)6-3-17/h2-7,14,25H,8-13,15-16H2,1H3/p+2
InChIKeyZEBURPVTJAFVIN-UHFFFAOYSA-P
MW392.93 g/mol
LogP0.20
Rot. Bonds8

About 2-[4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]piperazine-1,4-diium-1-yl]ethanol

2-[4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]piperazine-1,4-diium-1-yl]ethanol (PubChem CID 8003274) has the molecular formula C21H29ClN2O3+2 and a molecular weight of 392.93 g/mol. Its IUPAC name is 2-[4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]piperazine-1,4-diium-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]piperazine-1,4-diium-1-yl]ethanol
PubChem CID8003274
Molecular FormulaC21H29ClN2O3+2
Molecular Weight392.93 g/mol
Exact Mass392.19
IUPAC Name2-[4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]piperazine-1,4-diium-1-yl]ethanol
SMILESCOc1cc(C[NH+]2CC[NH+](CCO)CC2)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C21H27ClN2O3/c1-26-21-14-18(15-24-10-8-23(9-11-24)12-13-25)4-7-20(21)27-16-17-2-5-19(22)6-3-17/h2-7,14,25H,8-13,15-16H2,1H3/p+2
InChIKeyZEBURPVTJAFVIN-UHFFFAOYSA-P
XLogP0.20
TPSA47.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.93
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]piperazine-1,4-diium-1-yl]ethanol with MolForge

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Related Compounds

1-[(3-chlorophenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4754999
2-[4-[(3,4-dichlorophenyl)methyl]piperazine-1,4-diium-1-yl]ethanol
CID 6944829
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-4-phenylpiperazin-1-ium
CID 7440782
4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]butan-2-one
CID 82184682
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]cyclohexanamine
CID 4722533
1-[(4-fluorophenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine-1,4-diium
CID 7334786
(1R)-1-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]ethanol
CID 78931221
4-[(4-chlorophenyl)methoxy]-3-methoxybenzenecarboximidamide;hydrochloride
CID 82240843
4-[(4-chlorophenyl)methoxy]-3-methoxybenzonitrile
CID 2240004
4-[(4-chlorophenyl)methoxy]-3-methoxy-N,N-dimethylbenzamide
CID 27678333
(NE)-N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydroxylamine
CID 5350145
1-[(4-ethoxy-3-methoxyphenyl)methyl]piperidin-1-ium-4-carboxylate
CID 7297417

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]piperazine-1,4-diium-1-yl]ethanol?
The IUPAC name of 2-[4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]piperazine-1,4-diium-1-yl]ethanol (CID 8003274) is 2-[4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]piperazine-1,4-diium-1-yl]ethanol.
What is the SMILES notation for 2-[4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]piperazine-1,4-diium-1-yl]ethanol?
The canonical SMILES for 2-[4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]piperazine-1,4-diium-1-yl]ethanol is COc1cc(C[NH+]2CC[NH+](CCO)CC2)ccc1OCc1ccc(Cl)cc1.
What is the InChIKey of 2-[4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]piperazine-1,4-diium-1-yl]ethanol?
The InChIKey is ZEBURPVTJAFVIN-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H27ClN2O3/c1-26-21-14-18(15-24-10-8-23(9-11-24)12-13-25)4-7-20(21)27-16-17-2-5-19(22)6-3-17/h2-7,14,25H,8-13,15-16H2,1H3/p+2.
What are the key properties of 2-[4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]piperazine-1,4-diium-1-yl]ethanol?
2-[4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]piperazine-1,4-diium-1-yl]ethanol has a molecular weight of 392.93 g/mol, XLogP of 0.20, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]piperazine-1,4-diium-1-yl]ethanol is sourced from PubChem (CID 8003274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).