N-[3-[1-[[3-(3,5-dichlorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylprop-2-enamide

C28H28Cl2N2O2 — CID 89382927

IUPACN-[3-[1-[[3-(3,5-dichlorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)Nc1cccc(C2CCN(Cc3cccc(Oc4cc(Cl)cc(Cl)c4)c3)CC2)c1
InChIInChI=1S/C28H28Cl2N2O2/c1-19(2)28(33)31-25-7-4-6-22(14-25)21-9-11-32(12-10-21)18-20-5-3-8-26(13-20)34-27-16-23(29)15-24(30)17-27/h3-8,13-17,21H,1,9-12,18H2,2H3,(H,31,33)
InChIKeyFQCPHCROHMHERI-UHFFFAOYSA-N
MW495.45 g/mol
LogP7.68
Rot. Bonds7

About N-[3-[1-[[3-(3,5-dichlorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylprop-2-enamide

N-[3-[1-[[3-(3,5-dichlorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylprop-2-enamide (PubChem CID 89382927) has the molecular formula C28H28Cl2N2O2 and a molecular weight of 495.45 g/mol. Its IUPAC name is N-[3-[1-[[3-(3,5-dichlorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-[3-[1-[[3-(3,5-dichlorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylprop-2-enamide
PubChem CID89382927
Molecular FormulaC28H28Cl2N2O2
Molecular Weight495.45 g/mol
Exact Mass494.15
IUPAC NameN-[3-[1-[[3-(3,5-dichlorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)Nc1cccc(C2CCN(Cc3cccc(Oc4cc(Cl)cc(Cl)c4)c3)CC2)c1
InChIInChI=1S/C28H28Cl2N2O2/c1-19(2)28(33)31-25-7-4-6-22(14-25)21-9-11-32(12-10-21)18-20-5-3-8-26(13-20)34-27-16-23(29)15-24(30)17-27/h3-8,13-17,21H,1,9-12,18H2,2H3,(H,31,33)
InChIKeyFQCPHCROHMHERI-UHFFFAOYSA-N
XLogP7.68
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.45
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-[3-[1-[[3-(4-methylphenoxy)phenyl]methyl]piperidin-4-yl]phenyl]propanamide
CID 16756522
N-[3-[1-[[3-(4-tert-butylphenoxy)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 16756523
N-[4-[3-(pyrrolidin-1-ylmethyl)phenoxy]phenyl]acetamide
CID 56716664
1-[(3-chlorophenyl)methyl]-N-(3-ethoxyphenyl)piperidine-4-carboxamide
CID 53284530
1-(1-benzylpiperidin-4-yl)-3-(2-methylphenyl)-1-[(3-phenoxyphenyl)methyl]urea
CID 42703394
5-(3,5-dichlorophenoxy)-N-[2-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]ethyl]furan-3-carboxamide
CID 22049362
N-[3-[1-[2-(3-chlorophenoxy)-2-phenylethyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 22048834
N-[3-[1-[4-(4-chlorophenyl)-4-oxobutyl]piperidin-4-yl]phenyl]acetamide
CID 16756402
1-(1-benzylpiperidin-4-yl)-3-(3-fluorophenyl)-1-[(3-phenoxyphenyl)methyl]urea
CID 42703390
4-[[4-(3-chlorophenyl)piperidin-1-yl]methyl]benzoic acid
CID 122033759
4-chloro-1-[(3-methoxyphenyl)methyl]piperidine
CID 63389704
N-(3-chloro-4-methylphenyl)-1-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 43921688

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[[3-(3,5-dichlorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylprop-2-enamide?
The IUPAC name of N-[3-[1-[[3-(3,5-dichlorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylprop-2-enamide (CID 89382927) is N-[3-[1-[[3-(3,5-dichlorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylprop-2-enamide.
What is the SMILES notation for N-[3-[1-[[3-(3,5-dichlorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylprop-2-enamide?
The canonical SMILES for N-[3-[1-[[3-(3,5-dichlorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylprop-2-enamide is C=C(C)C(=O)Nc1cccc(C2CCN(Cc3cccc(Oc4cc(Cl)cc(Cl)c4)c3)CC2)c1.
What is the InChIKey of N-[3-[1-[[3-(3,5-dichlorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylprop-2-enamide?
The InChIKey is FQCPHCROHMHERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2N2O2/c1-19(2)28(33)31-25-7-4-6-22(14-25)21-9-11-32(12-10-21)18-20-5-3-8-26(13-20)34-27-16-23(29)15-24(30)17-27/h3-8,13-17,21H,1,9-12,18H2,2H3,(H,31,33).
What are the key properties of N-[3-[1-[[3-(3,5-dichlorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylprop-2-enamide?
N-[3-[1-[[3-(3,5-dichlorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylprop-2-enamide has a molecular weight of 495.45 g/mol, XLogP of 7.68, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[[3-(3,5-dichlorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 89382927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).