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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Related Compounds

4-(4-chlorophenyl)-1-ethylpiperidin-4-ol
CID 60895332
4-(4-chlorophenyl)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-4-ol
CID 118784767
4-(3-chloro-4-fluorophenyl)-1-[(3-methoxyphenyl)methyl]piperidin-4-ol
CID 66764282
1-benzyl-4-[4-(2-hydroxyethyl)phenyl]piperidin-4-ol
CID 14903438
1-benzyl-4-(4-chlorophenyl)piperidine-4-carbonyl chloride
CID 87592673
4-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]piperidin-4-ol;hydrochloride
CID 42624389
4-(aminomethyl)-1-[(4-chlorophenyl)methyl]piperidin-4-ol
CID 82298989
1-[3-chloro-4-(dimethylamino)phenyl]cyclopropan-1-ol
CID 117302411
5-[1-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-1-benzofuran-2-carboxamide
CID 42473090
1-[(4-chlorophenyl)methyl]-4,4-difluoropiperidine
CID 165493052
1-benzyl-4-(4-fluorophenyl)piperidin-4-ol;hydrochloride
CID 71627119
4-(4-chlorophenyl)-1-(3-phenylpropyl)piperidin-4-ol
CID 10892851

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).