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

C14H20ClN3O — CID 77016603

IUPAC5-chloro-2-(3,3-dimethylpiperidin-1-yl)-N'-hydroxybenzenecarboximidamide
SMILESCC1(C)CCCN(c2ccc(Cl)cc2C(N)=NO)C1
InChIInChI=1S/C14H20ClN3O/c1-14(2)6-3-7-18(9-14)12-5-4-10(15)8-11(12)13(16)17-19/h4-5,8,19H,3,6-7,9H2,1-2H3,(H2,16,17)
InChIKeyYIYWBPYRNPOXMZ-UHFFFAOYSA-N
MW281.79 g/mol
LogP3.06
Rot. Bonds2

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

5-chloro-2-(3,3-dimethylpiperidin-1-yl)-N'-hydroxybenzenecarboximidamide (PubChem CID 77016603) has the molecular formula C14H20ClN3O and a molecular weight of 281.79 g/mol. Its IUPAC name is 5-chloro-2-(3,3-dimethylpiperidin-1-yl)-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name5-chloro-2-(3,3-dimethylpiperidin-1-yl)-N'-hydroxybenzenecarboximidamide
PubChem CID77016603
Molecular FormulaC14H20ClN3O
Molecular Weight281.79 g/mol
Exact Mass281.13
IUPAC Name5-chloro-2-(3,3-dimethylpiperidin-1-yl)-N'-hydroxybenzenecarboximidamide
SMILESCC1(C)CCCN(c2ccc(Cl)cc2C(N)=NO)C1
InChIInChI=1S/C14H20ClN3O/c1-14(2)6-3-7-18(9-14)12-5-4-10(15)8-11(12)13(16)17-19/h4-5,8,19H,3,6-7,9H2,1-2H3,(H2,16,17)
InChIKeyYIYWBPYRNPOXMZ-UHFFFAOYSA-N
XLogP3.06
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.79
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 5-chloro-2-(3,3-dimethylpiperidin-1-yl)-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 5-chloro-2-(3,3-dimethylpiperidin-1-yl)-N'-hydroxybenzenecarboximidamide (CID 77016603) is 5-chloro-2-(3,3-dimethylpiperidin-1-yl)-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 5-chloro-2-(3,3-dimethylpiperidin-1-yl)-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 5-chloro-2-(3,3-dimethylpiperidin-1-yl)-N'-hydroxybenzenecarboximidamide is CC1(C)CCCN(c2ccc(Cl)cc2C(N)=NO)C1.
What is the InChIKey of 5-chloro-2-(3,3-dimethylpiperidin-1-yl)-N'-hydroxybenzenecarboximidamide?
The InChIKey is YIYWBPYRNPOXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O/c1-14(2)6-3-7-18(9-14)12-5-4-10(15)8-11(12)13(16)17-19/h4-5,8,19H,3,6-7,9H2,1-2H3,(H2,16,17).
What are the key properties of 5-chloro-2-(3,3-dimethylpiperidin-1-yl)-N'-hydroxybenzenecarboximidamide?
5-chloro-2-(3,3-dimethylpiperidin-1-yl)-N'-hydroxybenzenecarboximidamide has a molecular weight of 281.79 g/mol, XLogP of 3.06, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(3,3-dimethylpiperidin-1-yl)-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 77016603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).