N-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-2-(dimethylamino)phenyl]-N-methylformamide

C22H28ClN3O2 — CID 169137795

IUPACN-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-2-(dimethylamino)phenyl]-N-methylformamide
SMILESCN(C)c1cc(CN2CCC(O)(c3ccc(Cl)cc3)CC2)ccc1N(C)C=O
InChIInChI=1S/C22H28ClN3O2/c1-24(2)21-14-17(4-9-20(21)25(3)16-27)15-26-12-10-22(28,11-13-26)18-5-7-19(23)8-6-18/h4-9,14,16,28H,10-13,15H2,1-3H3
InChIKeyHMOBEILCJFRMAD-UHFFFAOYSA-N
MW401.94 g/mol
LogP3.48
Rot. Bonds6

About N-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-2-(dimethylamino)phenyl]-N-methylformamide

N-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-2-(dimethylamino)phenyl]-N-methylformamide (PubChem CID 169137795) has the molecular formula C22H28ClN3O2 and a molecular weight of 401.94 g/mol. Its IUPAC name is N-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-2-(dimethylamino)phenyl]-N-methylformamide.

Molecular Properties

Compound NameN-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-2-(dimethylamino)phenyl]-N-methylformamide
PubChem CID169137795
Molecular FormulaC22H28ClN3O2
Molecular Weight401.94 g/mol
Exact Mass401.19
IUPAC NameN-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-2-(dimethylamino)phenyl]-N-methylformamide
SMILESCN(C)c1cc(CN2CCC(O)(c3ccc(Cl)cc3)CC2)ccc1N(C)C=O
InChIInChI=1S/C22H28ClN3O2/c1-24(2)21-14-17(4-9-20(21)25(3)16-27)15-26-12-10-22(28,11-13-26)18-5-7-19(23)8-6-18/h4-9,14,16,28H,10-13,15H2,1-3H3
InChIKeyHMOBEILCJFRMAD-UHFFFAOYSA-N
XLogP3.48
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.94
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-2-(dimethylamino)phenyl]-N-methylformamide?
The IUPAC name of N-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-2-(dimethylamino)phenyl]-N-methylformamide (CID 169137795) is N-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-2-(dimethylamino)phenyl]-N-methylformamide.
What is the SMILES notation for N-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-2-(dimethylamino)phenyl]-N-methylformamide?
The canonical SMILES for N-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-2-(dimethylamino)phenyl]-N-methylformamide is CN(C)c1cc(CN2CCC(O)(c3ccc(Cl)cc3)CC2)ccc1N(C)C=O.
What is the InChIKey of N-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-2-(dimethylamino)phenyl]-N-methylformamide?
The InChIKey is HMOBEILCJFRMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O2/c1-24(2)21-14-17(4-9-20(21)25(3)16-27)15-26-12-10-22(28,11-13-26)18-5-7-19(23)8-6-18/h4-9,14,16,28H,10-13,15H2,1-3H3.
What are the key properties of N-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-2-(dimethylamino)phenyl]-N-methylformamide?
N-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-2-(dimethylamino)phenyl]-N-methylformamide has a molecular weight of 401.94 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-2-(dimethylamino)phenyl]-N-methylformamide is sourced from PubChem (CID 169137795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).