N-methoxy-4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline

C16H24F3N3O — CID 162434874

IUPACN-methoxy-4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline
SMILESCCCN1CCN(Cc2ccc(NOC)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
InChIKeyIUAOEZWHZQGCHR-UHFFFAOYSA-N
MW331.38 g/mol
LogP3.21
Rot. Bonds6

About N-methoxy-4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline

N-methoxy-4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline (PubChem CID 162434874) has the molecular formula C16H24F3N3O and a molecular weight of 331.38 g/mol. Its IUPAC name is N-methoxy-4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-methoxy-4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline
PubChem CID162434874
Molecular FormulaC16H24F3N3O
Molecular Weight331.38 g/mol
Exact Mass331.19
IUPAC NameN-methoxy-4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline
SMILESCCCN1CCN(Cc2ccc(NOC)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
InChIKeyIUAOEZWHZQGCHR-UHFFFAOYSA-N
XLogP3.21
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methoxy-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]azanium
CID 162434873
2-(3-methylphenyl)-N-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide
CID 144622823
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
5-iodo-6-(methoxymethyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 141343028
N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[(3Z)-penta-1,3-dien-2-yl]oxyacetamide
CID 162594014
2,4-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 146013682
methyl (2S)-2-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2-hydroxyacetate
CID 97151826
1-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 11477833
1-(2-fluoroethyl)-4-[[4-propan-2-yl-2-(trifluoromethyl)phenyl]methyl]piperazine
CID 142321618
1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-N-methylethenamine
CID 162601886
2-[4-[[4-[[2-(3-iodophenyl)acetyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl acetate
CID 90133857

Frequently Asked Questions

What is the IUPAC name of N-methoxy-4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline?
The IUPAC name of N-methoxy-4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline (CID 162434874) is N-methoxy-4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for N-methoxy-4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for N-methoxy-4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline is CCCN1CCN(Cc2ccc(NOC)cc2C(F)(F)F)CC1.
What is the InChIKey of N-methoxy-4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline?
The InChIKey is IUAOEZWHZQGCHR-UHFFFAOYSA-N. 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.
What are the key properties of N-methoxy-4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline?
N-methoxy-4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline has a molecular weight of 331.38 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methoxy-4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 162434874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).