N-[2-(dimethylamino)ethyl]-3-[1-[[3-[2-(4-fluorophenyl)ethynyl]phenyl]methyl]piperidin-4-yl]oxybenzamide

C31H34FN3O2 — CID 71170949

IUPACN-[2-(dimethylamino)ethyl]-3-[1-[[3-[2-(4-fluorophenyl)ethynyl]phenyl]methyl]piperidin-4-yl]oxybenzamide
SMILESCN(C)CCNC(=O)c1cccc(OC2CCN(Cc3cccc(C#Cc4ccc(F)cc4)c3)CC2)c1
InChIInChI=1S/C31H34FN3O2/c1-34(2)20-17-33-31(36)27-7-4-8-30(22-27)37-29-15-18-35(19-16-29)23-26-6-3-5-25(21-26)10-9-24-11-13-28(32)14-12-24/h3-8,11-14,21-22,29H,15-20,23H2,1-2H3,(H,33,36)
InChIKeyUKPZGSULFZFORA-UHFFFAOYSA-N
MW499.63 g/mol
LogP4.56
Rot. Bonds8

About N-[2-(dimethylamino)ethyl]-3-[1-[[3-[2-(4-fluorophenyl)ethynyl]phenyl]methyl]piperidin-4-yl]oxybenzamide

N-[2-(dimethylamino)ethyl]-3-[1-[[3-[2-(4-fluorophenyl)ethynyl]phenyl]methyl]piperidin-4-yl]oxybenzamide (PubChem CID 71170949) has the molecular formula C31H34FN3O2 and a molecular weight of 499.63 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3-[1-[[3-[2-(4-fluorophenyl)ethynyl]phenyl]methyl]piperidin-4-yl]oxybenzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-3-[1-[[3-[2-(4-fluorophenyl)ethynyl]phenyl]methyl]piperidin-4-yl]oxybenzamide
PubChem CID71170949
Molecular FormulaC31H34FN3O2
Molecular Weight499.63 g/mol
Exact Mass499.26
IUPAC NameN-[2-(dimethylamino)ethyl]-3-[1-[[3-[2-(4-fluorophenyl)ethynyl]phenyl]methyl]piperidin-4-yl]oxybenzamide
SMILESCN(C)CCNC(=O)c1cccc(OC2CCN(Cc3cccc(C#Cc4ccc(F)cc4)c3)CC2)c1
InChIInChI=1S/C31H34FN3O2/c1-34(2)20-17-33-31(36)27-7-4-8-30(22-27)37-29-15-18-35(19-16-29)23-26-6-3-5-25(21-26)10-9-24-11-13-28(32)14-12-24/h3-8,11-14,21-22,29H,15-20,23H2,1-2H3,(H,33,36)
InChIKeyUKPZGSULFZFORA-UHFFFAOYSA-N
XLogP4.56
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.63
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[1-[[3-[2-(4-methylphenyl)ethynyl]phenyl]methyl]piperidin-4-yl]oxyphenyl]-4-pyrrolidin-1-ylbutan-1-one
CID 58356733
[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
CID 24792029
3-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy-N-[(4-fluorophenyl)methyl]-N-methylbenzamide
CID 42383715
N-[2-(dimethylamino)ethyl]-3-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]benzamide
CID 46055599
N-benzyl-3-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxybenzamide
CID 42526081
3-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide
CID 26330254
3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 46055638
3-cyano-N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]benzamide
CID 22322356
3-[1-(cyclohexylmethyl)piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide
CID 42216218
N-[2-(dimethylamino)ethyl]-5-[2-[4-[4-[(3-fluorophenyl)methoxy]phenoxy]piperidin-1-yl]-2-oxoethyl]pyridine-3-carboxamide
CID 58347781
3-[1-(dimethylsulfamoyl)piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide
CID 72935386
3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy-N-[(3S)-pyrrolidin-3-yl]benzamide
CID 97279626

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-3-[1-[[3-[2-(4-fluorophenyl)ethynyl]phenyl]methyl]piperidin-4-yl]oxybenzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-3-[1-[[3-[2-(4-fluorophenyl)ethynyl]phenyl]methyl]piperidin-4-yl]oxybenzamide (CID 71170949) is N-[2-(dimethylamino)ethyl]-3-[1-[[3-[2-(4-fluorophenyl)ethynyl]phenyl]methyl]piperidin-4-yl]oxybenzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-3-[1-[[3-[2-(4-fluorophenyl)ethynyl]phenyl]methyl]piperidin-4-yl]oxybenzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-3-[1-[[3-[2-(4-fluorophenyl)ethynyl]phenyl]methyl]piperidin-4-yl]oxybenzamide is CN(C)CCNC(=O)c1cccc(OC2CCN(Cc3cccc(C#Cc4ccc(F)cc4)c3)CC2)c1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-3-[1-[[3-[2-(4-fluorophenyl)ethynyl]phenyl]methyl]piperidin-4-yl]oxybenzamide?
The InChIKey is UKPZGSULFZFORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN3O2/c1-34(2)20-17-33-31(36)27-7-4-8-30(22-27)37-29-15-18-35(19-16-29)23-26-6-3-5-25(21-26)10-9-24-11-13-28(32)14-12-24/h3-8,11-14,21-22,29H,15-20,23H2,1-2H3,(H,33,36).
What are the key properties of N-[2-(dimethylamino)ethyl]-3-[1-[[3-[2-(4-fluorophenyl)ethynyl]phenyl]methyl]piperidin-4-yl]oxybenzamide?
N-[2-(dimethylamino)ethyl]-3-[1-[[3-[2-(4-fluorophenyl)ethynyl]phenyl]methyl]piperidin-4-yl]oxybenzamide has a molecular weight of 499.63 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-3-[1-[[3-[2-(4-fluorophenyl)ethynyl]phenyl]methyl]piperidin-4-yl]oxybenzamide is sourced from PubChem (CID 71170949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).