4-chloro-2-(4-hydroxy-4-methylpiperidin-1-yl)benzenecarboximidamide

C13H18ClN3O — CID 81097859

IUPAC4-chloro-2-(4-hydroxy-4-methylpiperidin-1-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Cl)cc1N1CCC(C)(O)CC1
InChIInChI=1S/C13H18ClN3O/c1-13(18)4-6-17(7-5-13)11-8-9(14)2-3-10(11)12(15)16/h2-3,8,18H,4-7H2,1H3,(H3,15,16)
InChIKeyXCOVBIHOEYUHMQ-UHFFFAOYSA-N
MW267.76 g/mol
LogP1.98
Rot. Bonds2

About 4-chloro-2-(4-hydroxy-4-methylpiperidin-1-yl)benzenecarboximidamide

4-chloro-2-(4-hydroxy-4-methylpiperidin-1-yl)benzenecarboximidamide (PubChem CID 81097859) has the molecular formula C13H18ClN3O and a molecular weight of 267.76 g/mol. Its IUPAC name is 4-chloro-2-(4-hydroxy-4-methylpiperidin-1-yl)benzenecarboximidamide.

Molecular Properties

Compound Name4-chloro-2-(4-hydroxy-4-methylpiperidin-1-yl)benzenecarboximidamide
PubChem CID81097859
Molecular FormulaC13H18ClN3O
Molecular Weight267.76 g/mol
Exact Mass267.11
IUPAC Name4-chloro-2-(4-hydroxy-4-methylpiperidin-1-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Cl)cc1N1CCC(C)(O)CC1
InChIInChI=1S/C13H18ClN3O/c1-13(18)4-6-17(7-5-13)11-8-9(14)2-3-10(11)12(15)16/h2-3,8,18H,4-7H2,1H3,(H3,15,16)
InChIKeyXCOVBIHOEYUHMQ-UHFFFAOYSA-N
XLogP1.98
TPSA73.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(4-hydroxy-4-methylpiperidin-1-yl)benzenecarboximidamide?
The IUPAC name of 4-chloro-2-(4-hydroxy-4-methylpiperidin-1-yl)benzenecarboximidamide (CID 81097859) is 4-chloro-2-(4-hydroxy-4-methylpiperidin-1-yl)benzenecarboximidamide.
What is the SMILES notation for 4-chloro-2-(4-hydroxy-4-methylpiperidin-1-yl)benzenecarboximidamide?
The canonical SMILES for 4-chloro-2-(4-hydroxy-4-methylpiperidin-1-yl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(Cl)cc1N1CCC(C)(O)CC1.
What is the InChIKey of 4-chloro-2-(4-hydroxy-4-methylpiperidin-1-yl)benzenecarboximidamide?
The InChIKey is XCOVBIHOEYUHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O/c1-13(18)4-6-17(7-5-13)11-8-9(14)2-3-10(11)12(15)16/h2-3,8,18H,4-7H2,1H3,(H3,15,16).
What are the key properties of 4-chloro-2-(4-hydroxy-4-methylpiperidin-1-yl)benzenecarboximidamide?
4-chloro-2-(4-hydroxy-4-methylpiperidin-1-yl)benzenecarboximidamide has a molecular weight of 267.76 g/mol, XLogP of 1.98, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(4-hydroxy-4-methylpiperidin-1-yl)benzenecarboximidamide is sourced from PubChem (CID 81097859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).