4-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2,6-di(propan-2-yl)phenol

C24H35N2O2+ — CID 7081647

IUPAC4-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2,6-di(propan-2-yl)phenol
SMILESCOc1ccc(N2CC[NH+](Cc3cc(C(C)C)c(O)c(C(C)C)c3)CC2)cc1
InChIInChI=1S/C24H34N2O2/c1-17(2)22-14-19(15-23(18(3)4)24(22)27)16-25-10-12-26(13-11-25)20-6-8-21(28-5)9-7-20/h6-9,14-15,17-18,27H,10-13,16H2,1-5H3/p+1
InChIKeyJDRKZVNXMWECLM-UHFFFAOYSA-O
MW383.56 g/mol
LogP3.55
Rot. Bonds6

About 4-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2,6-di(propan-2-yl)phenol

4-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2,6-di(propan-2-yl)phenol (PubChem CID 7081647) has the molecular formula C24H35N2O2+ and a molecular weight of 383.56 g/mol. Its IUPAC name is 4-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2,6-di(propan-2-yl)phenol.

Molecular Properties

Compound Name4-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2,6-di(propan-2-yl)phenol
PubChem CID7081647
Molecular FormulaC24H35N2O2+
Molecular Weight383.56 g/mol
Exact Mass383.27
IUPAC Name4-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2,6-di(propan-2-yl)phenol
SMILESCOc1ccc(N2CC[NH+](Cc3cc(C(C)C)c(O)c(C(C)C)c3)CC2)cc1
InChIInChI=1S/C24H34N2O2/c1-17(2)22-14-19(15-23(18(3)4)24(22)27)16-25-10-12-26(13-11-25)20-6-8-21(28-5)9-7-20/h6-9,14-15,17-18,27H,10-13,16H2,1-5H3/p+1
InChIKeyJDRKZVNXMWECLM-UHFFFAOYSA-O
XLogP3.55
TPSA37.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.56
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 2655455
1-(4-fluorophenyl)-4-[(3-methoxyphenyl)methyl]piperazin-4-ium
CID 6939415
2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 7106994
(2S)-1-(3,4-dimethylphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 6980317
1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(4-methoxyphenyl)piperazin-1-ium
CID 6944369
methyl 5-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2-methylfuran-3-carboxylate
CID 8587059
(2R)-1-(2,5-dimethylphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 6980390
N-[(4-ethoxyphenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-N-methylacetamide
CID 8587240
1-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methyl]piperidin-1-ium-4-carboxylate
CID 7081646
1-[(3,5-dimethoxyphenyl)methyl]-4-(2-ethoxyphenyl)piperazin-1-ium
CID 6975358
2,6-dimethoxy-4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]phenol
CID 6961984
(3aR,7aR)-2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 8015413

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2,6-di(propan-2-yl)phenol?
The IUPAC name of 4-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2,6-di(propan-2-yl)phenol (CID 7081647) is 4-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2,6-di(propan-2-yl)phenol.
What is the SMILES notation for 4-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2,6-di(propan-2-yl)phenol?
The canonical SMILES for 4-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2,6-di(propan-2-yl)phenol is COc1ccc(N2CC[NH+](Cc3cc(C(C)C)c(O)c(C(C)C)c3)CC2)cc1.
What is the InChIKey of 4-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2,6-di(propan-2-yl)phenol?
The InChIKey is JDRKZVNXMWECLM-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H34N2O2/c1-17(2)22-14-19(15-23(18(3)4)24(22)27)16-25-10-12-26(13-11-25)20-6-8-21(28-5)9-7-20/h6-9,14-15,17-18,27H,10-13,16H2,1-5H3/p+1.
What are the key properties of 4-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2,6-di(propan-2-yl)phenol?
4-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2,6-di(propan-2-yl)phenol has a molecular weight of 383.56 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2,6-di(propan-2-yl)phenol is sourced from PubChem (CID 7081647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).