2-chloro-N'-hydroxy-6-(3,3,4-trimethylpiperazin-1-yl)benzenecarboximidamide

C14H21ClN4O — CID 77000772

IUPAC2-chloro-N'-hydroxy-6-(3,3,4-trimethylpiperazin-1-yl)benzenecarboximidamide
SMILESCN1CCN(c2cccc(Cl)c2C(N)=NO)CC1(C)C
InChIInChI=1S/C14H21ClN4O/c1-14(2)9-19(8-7-18(14)3)11-6-4-5-10(15)12(11)13(16)17-20/h4-6,20H,7-9H2,1-3H3,(H2,16,17)
InChIKeyVHDRUJGXJGELRI-UHFFFAOYSA-N
MW296.80 g/mol
LogP1.96
Rot. Bonds2

About 2-chloro-N'-hydroxy-6-(3,3,4-trimethylpiperazin-1-yl)benzenecarboximidamide

2-chloro-N'-hydroxy-6-(3,3,4-trimethylpiperazin-1-yl)benzenecarboximidamide (PubChem CID 77000772) has the molecular formula C14H21ClN4O and a molecular weight of 296.80 g/mol. Its IUPAC name is 2-chloro-N'-hydroxy-6-(3,3,4-trimethylpiperazin-1-yl)benzenecarboximidamide.

Molecular Properties

Compound Name2-chloro-N'-hydroxy-6-(3,3,4-trimethylpiperazin-1-yl)benzenecarboximidamide
PubChem CID77000772
Molecular FormulaC14H21ClN4O
Molecular Weight296.80 g/mol
Exact Mass296.14
IUPAC Name2-chloro-N'-hydroxy-6-(3,3,4-trimethylpiperazin-1-yl)benzenecarboximidamide
SMILESCN1CCN(c2cccc(Cl)c2C(N)=NO)CC1(C)C
InChIInChI=1S/C14H21ClN4O/c1-14(2)9-19(8-7-18(14)3)11-6-4-5-10(15)12(11)13(16)17-20/h4-6,20H,7-9H2,1-3H3,(H2,16,17)
InChIKeyVHDRUJGXJGELRI-UHFFFAOYSA-N
XLogP1.96
TPSA65.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 51.96
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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N'-hydroxy-6-(3,3,4-trimethylpiperazin-1-yl)benzenecarboximidamide?
The IUPAC name of 2-chloro-N'-hydroxy-6-(3,3,4-trimethylpiperazin-1-yl)benzenecarboximidamide (CID 77000772) is 2-chloro-N'-hydroxy-6-(3,3,4-trimethylpiperazin-1-yl)benzenecarboximidamide.
What is the SMILES notation for 2-chloro-N'-hydroxy-6-(3,3,4-trimethylpiperazin-1-yl)benzenecarboximidamide?
The canonical SMILES for 2-chloro-N'-hydroxy-6-(3,3,4-trimethylpiperazin-1-yl)benzenecarboximidamide is CN1CCN(c2cccc(Cl)c2C(N)=NO)CC1(C)C.
What is the InChIKey of 2-chloro-N'-hydroxy-6-(3,3,4-trimethylpiperazin-1-yl)benzenecarboximidamide?
The InChIKey is VHDRUJGXJGELRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN4O/c1-14(2)9-19(8-7-18(14)3)11-6-4-5-10(15)12(11)13(16)17-20/h4-6,20H,7-9H2,1-3H3,(H2,16,17).
What are the key properties of 2-chloro-N'-hydroxy-6-(3,3,4-trimethylpiperazin-1-yl)benzenecarboximidamide?
2-chloro-N'-hydroxy-6-(3,3,4-trimethylpiperazin-1-yl)benzenecarboximidamide has a molecular weight of 296.80 g/mol, XLogP of 1.96, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-hydroxy-6-(3,3,4-trimethylpiperazin-1-yl)benzenecarboximidamide is sourced from PubChem (CID 77000772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).