methoxy-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]azanium

C16H25F3N3O+ — CID 162434873

IUPACmethoxy-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]azanium
SMILESCCCN1CCN(Cc2ccc([NH2+]OC)cc2C(F)(F)F)CC1
InChIInChI=1S/C16H24F3N3O/c1-3-6-21-7-9-22(10-8-21)12-13-4-5-14(20-23-2)11-15(13)16(17,18)19/h4-5,11,20H,3,6-10,12H2,1-2H3/p+1
InChIKeyIUAOEZWHZQGCHR-UHFFFAOYSA-O
MW332.39 g/mol
LogP1.99
Rot. Bonds6

About methoxy-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]azanium

methoxy-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]azanium (PubChem CID 162434873) has the molecular formula C16H25F3N3O+ and a molecular weight of 332.39 g/mol. Its IUPAC name is methoxy-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]azanium.

Molecular Properties

Compound Namemethoxy-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]azanium
PubChem CID162434873
Molecular FormulaC16H25F3N3O+
Molecular Weight332.39 g/mol
Exact Mass332.19
IUPAC Namemethoxy-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]azanium
SMILESCCCN1CCN(Cc2ccc([NH2+]OC)cc2C(F)(F)F)CC1
InChIInChI=1S/C16H24F3N3O/c1-3-6-21-7-9-22(10-8-21)12-13-4-5-14(20-23-2)11-15(13)16(17,18)19/h4-5,11,20H,3,6-10,12H2,1-2H3/p+1
InChIKeyIUAOEZWHZQGCHR-UHFFFAOYSA-O
XLogP1.99
TPSA32.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-methoxy-4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline
CID 162434874
2-[4-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanol
CID 71136901
4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenol
CID 117219397
1-(2-fluoroethyl)-4-[[4-propan-2-yl-2-(trifluoromethyl)phenyl]methyl]piperazine
CID 142321618
1-[[4-butan-2-yl-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine
CID 152876391
2-(3-methylphenyl)-N-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide
CID 144622823
[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl] carbamate
CID 174951749
1-propyl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 51073742
2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetic acid
CID 159866022
4-[(4-methoxypiperidin-1-yl)methyl]-3-(trifluoromethyl)aniline
CID 81118061
4-[[4-ethyl-2-(trifluoromethyl)phenyl]methyl]morpholine
CID 157042080
1-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-2-methoxyethanone
CID 84593093

Frequently Asked Questions

What is the IUPAC name of methoxy-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]azanium?
The IUPAC name of methoxy-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]azanium (CID 162434873) is methoxy-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]azanium.
What is the SMILES notation for methoxy-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]azanium?
The canonical SMILES for methoxy-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]azanium is CCCN1CCN(Cc2ccc([NH2+]OC)cc2C(F)(F)F)CC1.
What is the InChIKey of methoxy-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]azanium?
The InChIKey is IUAOEZWHZQGCHR-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H24F3N3O/c1-3-6-21-7-9-22(10-8-21)12-13-4-5-14(20-23-2)11-15(13)16(17,18)19/h4-5,11,20H,3,6-10,12H2,1-2H3/p+1.
What are the key properties of methoxy-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]azanium?
methoxy-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]azanium has a molecular weight of 332.39 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methoxy-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]azanium is sourced from PubChem (CID 162434873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).