2-chloro-N'-hydroxy-4-(4-propan-2-ylpiperazin-1-yl)benzenecarboximidamide

C14H21ClN4O — CID 76981695

IUPAC2-chloro-N'-hydroxy-4-(4-propan-2-ylpiperazin-1-yl)benzenecarboximidamide
SMILESCC(C)N1CCN(c2ccc(C(N)=NO)c(Cl)c2)CC1
InChIInChI=1S/C14H21ClN4O/c1-10(2)18-5-7-19(8-6-18)11-3-4-12(13(15)9-11)14(16)17-20/h3-4,9-10,20H,5-8H2,1-2H3,(H2,16,17)
InChIKeyINBJJRSBGPIRTH-UHFFFAOYSA-N
MW296.80 g/mol
LogP1.96
Rot. Bonds3

About 2-chloro-N'-hydroxy-4-(4-propan-2-ylpiperazin-1-yl)benzenecarboximidamide

2-chloro-N'-hydroxy-4-(4-propan-2-ylpiperazin-1-yl)benzenecarboximidamide (PubChem CID 76981695) has the molecular formula C14H21ClN4O and a molecular weight of 296.80 g/mol. Its IUPAC name is 2-chloro-N'-hydroxy-4-(4-propan-2-ylpiperazin-1-yl)benzenecarboximidamide.

Molecular Properties

Compound Name2-chloro-N'-hydroxy-4-(4-propan-2-ylpiperazin-1-yl)benzenecarboximidamide
PubChem CID76981695
Molecular FormulaC14H21ClN4O
Molecular Weight296.80 g/mol
Exact Mass296.14
IUPAC Name2-chloro-N'-hydroxy-4-(4-propan-2-ylpiperazin-1-yl)benzenecarboximidamide
SMILESCC(C)N1CCN(c2ccc(C(N)=NO)c(Cl)c2)CC1
InChIInChI=1S/C14H21ClN4O/c1-10(2)18-5-7-19(8-6-18)11-3-4-12(13(15)9-11)14(16)17-20/h3-4,9-10,20H,5-8H2,1-2H3,(H2,16,17)
InChIKeyINBJJRSBGPIRTH-UHFFFAOYSA-N
XLogP1.96
TPSA65.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
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-4-(4-propan-2-ylpiperazin-1-yl)benzenecarboximidamide?
The IUPAC name of 2-chloro-N'-hydroxy-4-(4-propan-2-ylpiperazin-1-yl)benzenecarboximidamide (CID 76981695) is 2-chloro-N'-hydroxy-4-(4-propan-2-ylpiperazin-1-yl)benzenecarboximidamide.
What is the SMILES notation for 2-chloro-N'-hydroxy-4-(4-propan-2-ylpiperazin-1-yl)benzenecarboximidamide?
The canonical SMILES for 2-chloro-N'-hydroxy-4-(4-propan-2-ylpiperazin-1-yl)benzenecarboximidamide is CC(C)N1CCN(c2ccc(C(N)=NO)c(Cl)c2)CC1.
What is the InChIKey of 2-chloro-N'-hydroxy-4-(4-propan-2-ylpiperazin-1-yl)benzenecarboximidamide?
The InChIKey is INBJJRSBGPIRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN4O/c1-10(2)18-5-7-19(8-6-18)11-3-4-12(13(15)9-11)14(16)17-20/h3-4,9-10,20H,5-8H2,1-2H3,(H2,16,17).
What are the key properties of 2-chloro-N'-hydroxy-4-(4-propan-2-ylpiperazin-1-yl)benzenecarboximidamide?
2-chloro-N'-hydroxy-4-(4-propan-2-ylpiperazin-1-yl)benzenecarboximidamide has a molecular weight of 296.80 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-hydroxy-4-(4-propan-2-ylpiperazin-1-yl)benzenecarboximidamide is sourced from PubChem (CID 76981695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).