4-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-N'-methylbenzenecarboximidamide;2,2,2-trifluoroacetaldehyde

C25H30F3N3O2 — CID 159092463

IUPAC4-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-N'-methylbenzenecarboximidamide;2,2,2-trifluoroacetaldehyde
SMILESC/N=C(\N)c1ccc(CCC(=O)N2CCC(Cc3ccccc3)CC2)cc1.O=CC(F)(F)F
InChIInChI=1S/C23H29N3O.C2HF3O/c1-25-23(24)21-10-7-18(8-11-21)9-12-22(27)26-15-13-20(14-16-26)17-19-5-3-2-4-6-19;3-2(4,5)1-6/h2-8,10-11,20H,9,12-17H2,1H3,(H2,24,25);1H
InChIKeyKCFVRJOVIWBUIW-UHFFFAOYSA-N
MW461.53 g/mol
LogP4.18
Rot. Bonds6

About 4-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-N'-methylbenzenecarboximidamide;2,2,2-trifluoroacetaldehyde

4-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-N'-methylbenzenecarboximidamide;2,2,2-trifluoroacetaldehyde (PubChem CID 159092463) has the molecular formula C25H30F3N3O2 and a molecular weight of 461.53 g/mol. Its IUPAC name is 4-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-N'-methylbenzenecarboximidamide;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name4-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-N'-methylbenzenecarboximidamide;2,2,2-trifluoroacetaldehyde
PubChem CID159092463
Molecular FormulaC25H30F3N3O2
Molecular Weight461.53 g/mol
Exact Mass461.23
IUPAC Name4-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-N'-methylbenzenecarboximidamide;2,2,2-trifluoroacetaldehyde
SMILESC/N=C(\N)c1ccc(CCC(=O)N2CCC(Cc3ccccc3)CC2)cc1.O=CC(F)(F)F
InChIInChI=1S/C23H29N3O.C2HF3O/c1-25-23(24)21-10-7-18(8-11-21)9-12-22(27)26-15-13-20(14-16-26)17-19-5-3-2-4-6-19;3-2(4,5)1-6/h2-8,10-11,20H,9,12-17H2,1H3,(H2,24,25);1H
InChIKeyKCFVRJOVIWBUIW-UHFFFAOYSA-N
XLogP4.18
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-Fluorophenyl)-1-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-2-en-8-yl]-1-ethanone
CID 91916745
2-(4-Fluorophenyl)-1-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-2-en-8-yl]-1-ethanone
CID 91916749
1-[3-(4-Methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-2-EN-8-YL]-3-phenylpropan-1-one
CID 91906499
2-(4-Methylphenyl)-1-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]ethanone
CID 91916743
N,N-dimethyl-2-[4-[5-(trifluoromethyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 144507678
N-[amino-(3-fluorophenyl)methylidene]-1-(4-propan-2-ylbenzoyl)piperidine-4-carboxamide
CID 153382423
4-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-N,N-dimethylbenzenecarboximidamide;2,2,2-trifluoroacetaldehyde
CID 157972372
3-[4-(Aminomethyl)phenyl]-1-[4-[(4-methylphenyl)methyl]piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetaldehyde
CID 159015012
3-[4-(Aminomethyl)phenyl]-1-[4-[(3-methylphenyl)methyl]piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetaldehyde
CID 159059096
3-[4-(Aminomethyl)phenyl]-1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetaldehyde
CID 160130297
6-methyl-3-oxo-2-[(1R)-1-phenylethyl]-N'-[(2S)-1,1,1-trifluoropropan-2-yl]-1,4-dihydroisoquinoline-7-carboximidamide
CID 161654175
N-[1-[1-(cyclopentanecarbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]ethylidene]-N'-hydroxybenzenecarboximidamide
CID 172916663

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-N'-methylbenzenecarboximidamide;2,2,2-trifluoroacetaldehyde?
The IUPAC name of 4-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-N'-methylbenzenecarboximidamide;2,2,2-trifluoroacetaldehyde (CID 159092463) is 4-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-N'-methylbenzenecarboximidamide;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for 4-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-N'-methylbenzenecarboximidamide;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for 4-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-N'-methylbenzenecarboximidamide;2,2,2-trifluoroacetaldehyde is C/N=C(\N)c1ccc(CCC(=O)N2CCC(Cc3ccccc3)CC2)cc1.O=CC(F)(F)F.
What is the InChIKey of 4-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-N'-methylbenzenecarboximidamide;2,2,2-trifluoroacetaldehyde?
The InChIKey is KCFVRJOVIWBUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O.C2HF3O/c1-25-23(24)21-10-7-18(8-11-21)9-12-22(27)26-15-13-20(14-16-26)17-19-5-3-2-4-6-19;3-2(4,5)1-6/h2-8,10-11,20H,9,12-17H2,1H3,(H2,24,25);1H.
What are the key properties of 4-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-N'-methylbenzenecarboximidamide;2,2,2-trifluoroacetaldehyde?
4-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-N'-methylbenzenecarboximidamide;2,2,2-trifluoroacetaldehyde has a molecular weight of 461.53 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-N'-methylbenzenecarboximidamide;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 159092463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).