4-chloro-N'-hydroxy-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzenecarboximidamide

C15H21ClN4O — CID 79166568

IUPAC4-chloro-N'-hydroxy-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzenecarboximidamide
SMILESCN1C2CCC1CN(c1cc(Cl)ccc1C(N)=NO)CC2
InChIInChI=1S/C15H21ClN4O/c1-19-11-3-4-12(19)9-20(7-6-11)14-8-10(16)2-5-13(14)15(17)18-21/h2,5,8,11-12,21H,3-4,6-7,9H2,1H3,(H2,17,18)
InChIKeyINOOTBIRAOGJPE-UHFFFAOYSA-N
MW308.81 g/mol
LogP2.11
Rot. Bonds2

About 4-chloro-N'-hydroxy-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzenecarboximidamide

4-chloro-N'-hydroxy-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzenecarboximidamide (PubChem CID 79166568) has the molecular formula C15H21ClN4O and a molecular weight of 308.81 g/mol. Its IUPAC name is 4-chloro-N'-hydroxy-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzenecarboximidamide.

Molecular Properties

Compound Name4-chloro-N'-hydroxy-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzenecarboximidamide
PubChem CID79166568
Molecular FormulaC15H21ClN4O
Molecular Weight308.81 g/mol
Exact Mass308.14
IUPAC Name4-chloro-N'-hydroxy-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzenecarboximidamide
SMILESCN1C2CCC1CN(c1cc(Cl)ccc1C(N)=NO)CC2
InChIInChI=1S/C15H21ClN4O/c1-19-11-3-4-12(19)9-20(7-6-11)14-8-10(16)2-5-13(14)15(17)18-21/h2,5,8,11-12,21H,3-4,6-7,9H2,1H3,(H2,17,18)
InChIKeyINOOTBIRAOGJPE-UHFFFAOYSA-N
XLogP2.11
TPSA65.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 52.11
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 4-chloro-N'-hydroxy-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzenecarboximidamide?
The IUPAC name of 4-chloro-N'-hydroxy-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzenecarboximidamide (CID 79166568) is 4-chloro-N'-hydroxy-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzenecarboximidamide.
What is the SMILES notation for 4-chloro-N'-hydroxy-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzenecarboximidamide?
The canonical SMILES for 4-chloro-N'-hydroxy-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzenecarboximidamide is CN1C2CCC1CN(c1cc(Cl)ccc1C(N)=NO)CC2.
What is the InChIKey of 4-chloro-N'-hydroxy-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzenecarboximidamide?
The InChIKey is INOOTBIRAOGJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN4O/c1-19-11-3-4-12(19)9-20(7-6-11)14-8-10(16)2-5-13(14)15(17)18-21/h2,5,8,11-12,21H,3-4,6-7,9H2,1H3,(H2,17,18).
What are the key properties of 4-chloro-N'-hydroxy-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzenecarboximidamide?
4-chloro-N'-hydroxy-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzenecarboximidamide has a molecular weight of 308.81 g/mol, XLogP of 2.11, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N'-hydroxy-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzenecarboximidamide is sourced from PubChem (CID 79166568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).