2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-N'-hydroxypropanimidamide

C14H20Cl2N4O — CID 77012504

IUPAC2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-N'-hydroxypropanimidamide
SMILESCC(C(N)=NO)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C14H20Cl2N4O/c1-10(14(17)18-21)20-6-4-19(5-7-20)9-11-2-3-12(15)13(16)8-11/h2-3,8,10,21H,4-7,9H2,1H3,(H2,17,18)
InChIKeyXKSPBFOJEYFWSX-UHFFFAOYSA-N
MW331.25 g/mol
LogP2.25
Rot. Bonds4

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

2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-N'-hydroxypropanimidamide (PubChem CID 77012504) has the molecular formula C14H20Cl2N4O and a molecular weight of 331.25 g/mol. Its IUPAC name is 2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-N'-hydroxypropanimidamide
PubChem CID77012504
Molecular FormulaC14H20Cl2N4O
Molecular Weight331.25 g/mol
Exact Mass330.10
IUPAC Name2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-N'-hydroxypropanimidamide
SMILESCC(C(N)=NO)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C14H20Cl2N4O/c1-10(14(17)18-21)20-6-4-19(5-7-20)9-11-2-3-12(15)13(16)8-11/h2-3,8,10,21H,4-7,9H2,1H3,(H2,17,18)
InChIKeyXKSPBFOJEYFWSX-UHFFFAOYSA-N
XLogP2.25
TPSA65.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.25
LogP ≤ 52.25
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-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N'-hydroxypropanimidamide
CID 103038149
2-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]-N'-hydroxypropanimidamide
CID 77012521
2-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-N'-hydroxypropanimidamide
CID 82918142
2-[4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]piperazin-1-yl]-N'-hydroxypropanimidamide
CID 77103696
N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-ylidene]hydroxylamine
CID 12641830
1-[(3,4-dichlorophenyl)methyl]-4-[(4-fluorophenyl)methyl]piperazine
CID 22194716
2-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]propanethioamide
CID 63341956
2-[4-[(4-bromophenyl)methyl]piperazin-1-yl]propanethioamide
CID 63341528
1-(2-bromoethyl)-4-[(3,4-dichlorophenyl)methyl]piperazine
CID 80674464
1-[(3,4-dichlorophenyl)methyl]-4-methylpiperidine
CID 22197662
1-[(3,4-dichlorophenyl)methyl]-4-methylsulfonylpiperazine
CID 4767728
4-[(3,4-dichlorophenyl)methyl]thiomorpholine
CID 793280

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-N'-hydroxypropanimidamide?
The IUPAC name of 2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-N'-hydroxypropanimidamide (CID 77012504) is 2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-N'-hydroxypropanimidamide.
What is the SMILES notation for 2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-N'-hydroxypropanimidamide?
The canonical SMILES for 2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-N'-hydroxypropanimidamide is CC(C(N)=NO)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-N'-hydroxypropanimidamide?
The InChIKey is XKSPBFOJEYFWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Cl2N4O/c1-10(14(17)18-21)20-6-4-19(5-7-20)9-11-2-3-12(15)13(16)8-11/h2-3,8,10,21H,4-7,9H2,1H3,(H2,17,18).
What are the key properties of 2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-N'-hydroxypropanimidamide?
2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-N'-hydroxypropanimidamide has a molecular weight of 331.25 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-N'-hydroxypropanimidamide is sourced from PubChem (CID 77012504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).