2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N'-hydroxy-2-methylpropanimidamide

C15H23ClN4O — CID 77012070

IUPAC2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N'-hydroxy-2-methylpropanimidamide
SMILESCC(C)(C(N)=NO)N1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C15H23ClN4O/c1-15(2,14(17)18-21)20-8-6-19(7-9-20)11-12-4-3-5-13(16)10-12/h3-5,10,21H,6-9,11H2,1-2H3,(H2,17,18)
InChIKeyMCMXFTRQKVGOJY-UHFFFAOYSA-N
MW310.83 g/mol
LogP1.98
Rot. Bonds4

About 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N'-hydroxy-2-methylpropanimidamide

2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N'-hydroxy-2-methylpropanimidamide (PubChem CID 77012070) has the molecular formula C15H23ClN4O and a molecular weight of 310.83 g/mol. Its IUPAC name is 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N'-hydroxy-2-methylpropanimidamide.

Molecular Properties

Compound Name2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N'-hydroxy-2-methylpropanimidamide
PubChem CID77012070
Molecular FormulaC15H23ClN4O
Molecular Weight310.83 g/mol
Exact Mass310.16
IUPAC Name2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N'-hydroxy-2-methylpropanimidamide
SMILESCC(C)(C(N)=NO)N1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C15H23ClN4O/c1-15(2,14(17)18-21)20-8-6-19(7-9-20)11-12-4-3-5-13(16)10-12/h3-5,10,21H,6-9,11H2,1-2H3,(H2,17,18)
InChIKeyMCMXFTRQKVGOJY-UHFFFAOYSA-N
XLogP1.98
TPSA65.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.83
LogP ≤ 51.98
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

N-benzyl-3-chloro-N'-hydroxy-N-methylbenzenecarboximidamide
CID 5892449
1-[(3-Chlorophenyl)methyl]-4-methylpiperazine
CID 677780
1-[(3-chlorophenyl)methyl]-2-(4,5-dihydro-1H-imidazol-2-yl)-4-methylpiperazine
CID 10685085
1-(3-Chlorobenzyl)-4-ethylpiperazine
CID 763246
1-(Butan-2-yl)-4-(3-chlorobenzyl)piperazine
CID 2879413
4-[(3-Chlorophenyl)methyl]piperazine-1-carboximidamide
CID 3043595
(3-Chloro-4-fluorophenyl)-(4-methylpiperazin-1-yl)methanimine
CID 63179773
2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-N'-hydroxyethanimidamide
CID 76873192
2-[(2-chloro-4-fluorophenyl)methyl-propylamino]-N'-hydroxyethanimidamide
CID 76927570
2-[(2-chloro-6-fluorophenyl)methyl-propylamino]-N'-hydroxyethanimidamide
CID 76927760
2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N'-hydroxypropanimidamide
CID 76928095
2-[(2-chloro-4-fluorophenyl)methyl-methylamino]-N'-hydroxypropanimidamide
CID 76928459

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N'-hydroxy-2-methylpropanimidamide?
The IUPAC name of 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N'-hydroxy-2-methylpropanimidamide (CID 77012070) is 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N'-hydroxy-2-methylpropanimidamide.
What is the SMILES notation for 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N'-hydroxy-2-methylpropanimidamide?
The canonical SMILES for 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N'-hydroxy-2-methylpropanimidamide is CC(C)(C(N)=NO)N1CCN(Cc2cccc(Cl)c2)CC1.
What is the InChIKey of 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N'-hydroxy-2-methylpropanimidamide?
The InChIKey is MCMXFTRQKVGOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN4O/c1-15(2,14(17)18-21)20-8-6-19(7-9-20)11-12-4-3-5-13(16)10-12/h3-5,10,21H,6-9,11H2,1-2H3,(H2,17,18).
What are the key properties of 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N'-hydroxy-2-methylpropanimidamide?
2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N'-hydroxy-2-methylpropanimidamide has a molecular weight of 310.83 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N'-hydroxy-2-methylpropanimidamide is sourced from PubChem (CID 77012070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).