[4-(3-phenylpropyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanimine;dihydrochloride

C21H26Cl2F3N3 — CID 23468673

IUPAC[4-(3-phenylpropyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanimine;dihydrochloride
SMILESCl.Cl.[H]/N=C(/c1cccc(C(F)(F)F)c1)N1CCN(CCCc2ccccc2)CC1
InChIInChI=1S/C21H24F3N3.2ClH/c22-21(23,24)19-10-4-9-18(16-19)20(25)27-14-12-26(13-15-27)11-5-8-17-6-2-1-3-7-17;;/h1-4,6-7,9-10,16,25H,5,8,11-15H2;2*1H/b25-20-;;
InChIKeyNMWLXFSZFRXXTD-ZYCAJPBPSA-N
MW448.36 g/mol
LogP5.12
Rot. Bonds5

About [4-(3-phenylpropyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanimine;dihydrochloride

[4-(3-phenylpropyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanimine;dihydrochloride (PubChem CID 23468673) has the molecular formula C21H26Cl2F3N3 and a molecular weight of 448.36 g/mol. Its IUPAC name is [4-(3-phenylpropyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanimine;dihydrochloride.

Molecular Properties

Compound Name[4-(3-phenylpropyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanimine;dihydrochloride
PubChem CID23468673
Molecular FormulaC21H26Cl2F3N3
Molecular Weight448.36 g/mol
Exact Mass447.15
IUPAC Name[4-(3-phenylpropyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanimine;dihydrochloride
SMILESCl.Cl.[H]/N=C(/c1cccc(C(F)(F)F)c1)N1CCN(CCCc2ccccc2)CC1
InChIInChI=1S/C21H24F3N3.2ClH/c22-21(23,24)19-10-4-9-18(16-19)20(25)27-14-12-26(13-15-27)11-5-8-17-6-2-1-3-7-17;;/h1-4,6-7,9-10,16,25H,5,8,11-15H2;2*1H/b25-20-;;
InChIKeyNMWLXFSZFRXXTD-ZYCAJPBPSA-N
XLogP5.12
TPSA30.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.36
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(2-phenylethyl)-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride
CID 76852194
4-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylic acid
CID 67357875
N-cyclopropyl-N-[1-(2-phenylethyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
CID 4689561
N-ethyl-4-[4-[3-(trifluoromethyl)phenyl]butyl]piperazine-1-carboxamide
CID 70382376
2-morpholin-4-yl-1-[4-[4-[3-(trifluoromethyl)phenyl]butyl]piperazin-1-yl]ethanone
CID 91651791
1-(3-phenylpropyl)-4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazine
CID 66985068
N-[3,5-bis(trifluoromethyl)phenyl]-4-(2-phenylethyl)piperazine-1-carboxamide
CID 3810723
2-chloro-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone
CID 12563664
3-(trifluoromethyl)benzenecarboximidamide;hydrochloride
CID 2730243
3-[3-(4-methylpiperazin-1-yl)propyl]-1-[[3-(trifluoromethyl)phenyl]methyl]indole
CID 170864386
4-phenyl-1-[4-[2-[3-(trifluoromethyl)anilino]acetyl]piperazin-1-yl]butan-1-one
CID 56551539
2-cyclopentyl-2-hydroxy-2-phenyl-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone
CID 122664443

Frequently Asked Questions

What is the IUPAC name of [4-(3-phenylpropyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanimine;dihydrochloride?
The IUPAC name of [4-(3-phenylpropyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanimine;dihydrochloride (CID 23468673) is [4-(3-phenylpropyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanimine;dihydrochloride.
What is the SMILES notation for [4-(3-phenylpropyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanimine;dihydrochloride?
The canonical SMILES for [4-(3-phenylpropyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanimine;dihydrochloride is Cl.Cl.[H]/N=C(/c1cccc(C(F)(F)F)c1)N1CCN(CCCc2ccccc2)CC1.
What is the InChIKey of [4-(3-phenylpropyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanimine;dihydrochloride?
The InChIKey is NMWLXFSZFRXXTD-ZYCAJPBPSA-N. The full InChI is InChI=1S/C21H24F3N3.2ClH/c22-21(23,24)19-10-4-9-18(16-19)20(25)27-14-12-26(13-15-27)11-5-8-17-6-2-1-3-7-17;;/h1-4,6-7,9-10,16,25H,5,8,11-15H2;2*1H/b25-20-;;.
What are the key properties of [4-(3-phenylpropyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanimine;dihydrochloride?
[4-(3-phenylpropyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanimine;dihydrochloride has a molecular weight of 448.36 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-phenylpropyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanimine;dihydrochloride is sourced from PubChem (CID 23468673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).