2-[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N'-hydroxypropanimidamide

C14H20ClFN4O — CID 103038149

IUPAC2-[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N'-hydroxypropanimidamide
SMILESCC(/C(N)=N/O)N1CCN(Cc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C14H20ClFN4O/c1-10(14(17)18-21)20-6-4-19(5-7-20)9-11-2-3-13(16)12(15)8-11/h2-3,8,10,21H,4-7,9H2,1H3,(H2,17,18)
InChIKeyZTEVGPXETPFVNE-UHFFFAOYSA-N
MW314.79 g/mol
LogP1.73
Rot. Bonds4

About 2-[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N'-hydroxypropanimidamide

2-[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N'-hydroxypropanimidamide (PubChem CID 103038149) has the molecular formula C14H20ClFN4O and a molecular weight of 314.79 g/mol. Its IUPAC name is 2-[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name2-[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N'-hydroxypropanimidamide
PubChem CID103038149
Molecular FormulaC14H20ClFN4O
Molecular Weight314.79 g/mol
Exact Mass314.13
IUPAC Name2-[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N'-hydroxypropanimidamide
SMILESCC(/C(N)=N/O)N1CCN(Cc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C14H20ClFN4O/c1-10(14(17)18-21)20-6-4-19(5-7-20)9-11-2-3-13(16)12(15)8-11/h2-3,8,10,21H,4-7,9H2,1H3,(H2,17,18)
InChIKeyZTEVGPXETPFVNE-UHFFFAOYSA-N
XLogP1.73
TPSA65.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.79
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-N'-hydroxypropanimidamide
CID 77012504
2-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-N'-hydroxypropanimidamide
CID 82918142
2-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]-N'-hydroxypropanimidamide
CID 77012521
1-[(3-chloro-4-fluorophenyl)methyl]azetidine
CID 126990716
1-[(3-chloro-4-fluorophenyl)methyl]piperidine-4-carbothioamide
CID 103038018
1-[(3-chloro-4-fluorophenyl)methyl]piperazine
CID 19618115
2-[4-[(5-chloro-2-fluorophenyl)methyl]piperazin-1-yl]propanethioamide
CID 103046595
1-(2-chloroethyl)-4-[(3-chloro-4-fluorophenyl)methyl]-1,4-diazepane
CID 103041322
1-[(2-chloro-6-fluorophenyl)methyl]-4-[(3-chloro-4-fluorophenyl)methyl]piperazine
CID 22195379
2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propanethioamide
CID 63341656
1-[(3-chloro-4-fluorophenyl)methyl]-N'-hydroxypiperidine-2-carboximidamide
CID 102978042
2-[4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]piperazin-1-yl]-N'-hydroxypropanimidamide
CID 77103696

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N'-hydroxypropanimidamide?
The IUPAC name of 2-[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N'-hydroxypropanimidamide (CID 103038149) is 2-[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N'-hydroxypropanimidamide.
What is the SMILES notation for 2-[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N'-hydroxypropanimidamide?
The canonical SMILES for 2-[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N'-hydroxypropanimidamide is CC(/C(N)=N/O)N1CCN(Cc2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of 2-[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N'-hydroxypropanimidamide?
The InChIKey is ZTEVGPXETPFVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClFN4O/c1-10(14(17)18-21)20-6-4-19(5-7-20)9-11-2-3-13(16)12(15)8-11/h2-3,8,10,21H,4-7,9H2,1H3,(H2,17,18).
What are the key properties of 2-[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N'-hydroxypropanimidamide?
2-[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N'-hydroxypropanimidamide has a molecular weight of 314.79 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N'-hydroxypropanimidamide is sourced from PubChem (CID 103038149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).