N-benzyl-2-[1-[(2-hydroxy-5-methylphenyl)methyl]-4-(phenoxymethyl)piperidin-4-yl]-N-methylacetamide

C30H36N2O3 — CID 110082016

IUPACN-benzyl-2-[1-[(2-hydroxy-5-methylphenyl)methyl]-4-(phenoxymethyl)piperidin-4-yl]-N-methylacetamide
SMILESCc1ccc(O)c(CN2CCC(COc3ccccc3)(CC(=O)N(C)Cc3ccccc3)CC2)c1
InChIInChI=1S/C30H36N2O3/c1-24-13-14-28(33)26(19-24)22-32-17-15-30(16-18-32,23-35-27-11-7-4-8-12-27)20-29(34)31(2)21-25-9-5-3-6-10-25/h3-14,19,33H,15-18,20-23H2,1-2H3
InChIKeyYQWDGTDHLSAZOX-UHFFFAOYSA-N
MW472.63 g/mol
LogP5.41
Rot. Bonds9

About N-benzyl-2-[1-[(2-hydroxy-5-methylphenyl)methyl]-4-(phenoxymethyl)piperidin-4-yl]-N-methylacetamide

N-benzyl-2-[1-[(2-hydroxy-5-methylphenyl)methyl]-4-(phenoxymethyl)piperidin-4-yl]-N-methylacetamide (PubChem CID 110082016) has the molecular formula C30H36N2O3 and a molecular weight of 472.63 g/mol. Its IUPAC name is N-benzyl-2-[1-[(2-hydroxy-5-methylphenyl)methyl]-4-(phenoxymethyl)piperidin-4-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[1-[(2-hydroxy-5-methylphenyl)methyl]-4-(phenoxymethyl)piperidin-4-yl]-N-methylacetamide
PubChem CID110082016
Molecular FormulaC30H36N2O3
Molecular Weight472.63 g/mol
Exact Mass472.27
IUPAC NameN-benzyl-2-[1-[(2-hydroxy-5-methylphenyl)methyl]-4-(phenoxymethyl)piperidin-4-yl]-N-methylacetamide
SMILESCc1ccc(O)c(CN2CCC(COc3ccccc3)(CC(=O)N(C)Cc3ccccc3)CC2)c1
InChIInChI=1S/C30H36N2O3/c1-24-13-14-28(33)26(19-24)22-32-17-15-30(16-18-32,23-35-27-11-7-4-8-12-27)20-29(34)31(2)21-25-9-5-3-6-10-25/h3-14,19,33H,15-18,20-23H2,1-2H3
InChIKeyYQWDGTDHLSAZOX-UHFFFAOYSA-N
XLogP5.41
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-N-methyl-2-[4-(phenoxymethyl)-1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]acetamide
CID 110082031
N-benzyl-N-methyl-2-[4-(phenoxymethyl)-1-(3-phenylpropyl)piperidin-4-yl]acetamide
CID 110082027
N-benzyl-N-methyl-2-[1-[(1-methylimidazol-4-yl)methyl]-4-(phenoxymethyl)piperidin-4-yl]acetamide
CID 110082056
N-benzyl-2-[1-[[1-(2-chlorophenyl)pyrrol-2-yl]methyl]-4-(phenoxymethyl)piperidin-4-yl]-N-methylacetamide
CID 110082053
2-[1-benzoyl-3-(phenoxymethyl)piperidin-3-yl]-N-benzyl-N-methylacetamide
CID 110081175
N-benzyl-2-[(3S)-1-benzylsulfonyl-3-(phenoxymethyl)piperidin-3-yl]-N-methylacetamide
CID 124983540
N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]-N-methylacetamide
CID 110080501
N-benzyl-N-methyl-2-[(3S)-1-(2-methylphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]acetamide
CID 124946637
N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-N-methylacetamide
CID 110080496
N-benzyl-2-[1-(3-methoxybenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-N-methylacetamide
CID 110081174
N-benzyl-2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(5-fluoro-2-methylphenyl)methyl]piperidin-3-yl]-N-methylacetamide
CID 110082003
N-benzyl-2-[(3R)-1-(2,6-dichlorobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-N-methylacetamide
CID 124973613

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[1-[(2-hydroxy-5-methylphenyl)methyl]-4-(phenoxymethyl)piperidin-4-yl]-N-methylacetamide?
The IUPAC name of N-benzyl-2-[1-[(2-hydroxy-5-methylphenyl)methyl]-4-(phenoxymethyl)piperidin-4-yl]-N-methylacetamide (CID 110082016) is N-benzyl-2-[1-[(2-hydroxy-5-methylphenyl)methyl]-4-(phenoxymethyl)piperidin-4-yl]-N-methylacetamide.
What is the SMILES notation for N-benzyl-2-[1-[(2-hydroxy-5-methylphenyl)methyl]-4-(phenoxymethyl)piperidin-4-yl]-N-methylacetamide?
The canonical SMILES for N-benzyl-2-[1-[(2-hydroxy-5-methylphenyl)methyl]-4-(phenoxymethyl)piperidin-4-yl]-N-methylacetamide is Cc1ccc(O)c(CN2CCC(COc3ccccc3)(CC(=O)N(C)Cc3ccccc3)CC2)c1.
What is the InChIKey of N-benzyl-2-[1-[(2-hydroxy-5-methylphenyl)methyl]-4-(phenoxymethyl)piperidin-4-yl]-N-methylacetamide?
The InChIKey is YQWDGTDHLSAZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O3/c1-24-13-14-28(33)26(19-24)22-32-17-15-30(16-18-32,23-35-27-11-7-4-8-12-27)20-29(34)31(2)21-25-9-5-3-6-10-25/h3-14,19,33H,15-18,20-23H2,1-2H3.
What are the key properties of N-benzyl-2-[1-[(2-hydroxy-5-methylphenyl)methyl]-4-(phenoxymethyl)piperidin-4-yl]-N-methylacetamide?
N-benzyl-2-[1-[(2-hydroxy-5-methylphenyl)methyl]-4-(phenoxymethyl)piperidin-4-yl]-N-methylacetamide has a molecular weight of 472.63 g/mol, XLogP of 5.41, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[1-[(2-hydroxy-5-methylphenyl)methyl]-4-(phenoxymethyl)piperidin-4-yl]-N-methylacetamide is sourced from PubChem (CID 110082016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).