2-chloro-4-(3,5-dimethylpiperazin-1-yl)-N'-hydroxybenzenecarboximidamide

C13H19ClN4O — CID 138404206

IUPAC2-chloro-4-(3,5-dimethylpiperazin-1-yl)-N'-hydroxybenzenecarboximidamide
SMILESCC1CN(c2ccc(/C(N)=N/O)c(Cl)c2)CC(C)N1
InChIInChI=1S/C13H19ClN4O/c1-8-6-18(7-9(2)16-8)10-3-4-11(12(14)5-10)13(15)17-19/h3-5,8-9,16,19H,6-7H2,1-2H3,(H2,15,17)
InChIKeyIRIGPPSBLIPIJO-UHFFFAOYSA-N
MW282.78 g/mol
LogP1.62
Rot. Bonds2

About 2-chloro-4-(3,5-dimethylpiperazin-1-yl)-N'-hydroxybenzenecarboximidamide

2-chloro-4-(3,5-dimethylpiperazin-1-yl)-N'-hydroxybenzenecarboximidamide (PubChem CID 138404206) has the molecular formula C13H19ClN4O and a molecular weight of 282.78 g/mol. Its IUPAC name is 2-chloro-4-(3,5-dimethylpiperazin-1-yl)-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name2-chloro-4-(3,5-dimethylpiperazin-1-yl)-N'-hydroxybenzenecarboximidamide
PubChem CID138404206
Molecular FormulaC13H19ClN4O
Molecular Weight282.78 g/mol
Exact Mass282.12
IUPAC Name2-chloro-4-(3,5-dimethylpiperazin-1-yl)-N'-hydroxybenzenecarboximidamide
SMILESCC1CN(c2ccc(/C(N)=N/O)c(Cl)c2)CC(C)N1
InChIInChI=1S/C13H19ClN4O/c1-8-6-18(7-9(2)16-8)10-3-4-11(12(14)5-10)13(15)17-19/h3-5,8-9,16,19H,6-7H2,1-2H3,(H2,15,17)
InChIKeyIRIGPPSBLIPIJO-UHFFFAOYSA-N
XLogP1.62
TPSA73.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.78
LogP ≤ 51.62
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3,5-dimethylpiperazin-1-yl)-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 2-chloro-4-(3,5-dimethylpiperazin-1-yl)-N'-hydroxybenzenecarboximidamide (CID 138404206) is 2-chloro-4-(3,5-dimethylpiperazin-1-yl)-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 2-chloro-4-(3,5-dimethylpiperazin-1-yl)-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 2-chloro-4-(3,5-dimethylpiperazin-1-yl)-N'-hydroxybenzenecarboximidamide is CC1CN(c2ccc(/C(N)=N/O)c(Cl)c2)CC(C)N1.
What is the InChIKey of 2-chloro-4-(3,5-dimethylpiperazin-1-yl)-N'-hydroxybenzenecarboximidamide?
The InChIKey is IRIGPPSBLIPIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN4O/c1-8-6-18(7-9(2)16-8)10-3-4-11(12(14)5-10)13(15)17-19/h3-5,8-9,16,19H,6-7H2,1-2H3,(H2,15,17).
What are the key properties of 2-chloro-4-(3,5-dimethylpiperazin-1-yl)-N'-hydroxybenzenecarboximidamide?
2-chloro-4-(3,5-dimethylpiperazin-1-yl)-N'-hydroxybenzenecarboximidamide has a molecular weight of 282.78 g/mol, XLogP of 1.62, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3,5-dimethylpiperazin-1-yl)-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 138404206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).