N-benzyl-N-methyl-2-[1-[(1-methylimidazol-4-yl)methyl]-4-(phenoxymethyl)piperidin-4-yl]acetamide

C27H34N4O2 — CID 110082056

IUPACN-benzyl-N-methyl-2-[1-[(1-methylimidazol-4-yl)methyl]-4-(phenoxymethyl)piperidin-4-yl]acetamide
SMILESCN(Cc1ccccc1)C(=O)CC1(COc2ccccc2)CCN(Cc2cn(C)cn2)CC1
InChIInChI=1S/C27H34N4O2/c1-29-19-24(28-22-29)20-31-15-13-27(14-16-31,21-33-25-11-7-4-8-12-25)17-26(32)30(2)18-23-9-5-3-6-10-23/h3-12,19,22H,13-18,20-21H2,1-2H3
InChIKeyKBFYKRWAWRLQRS-UHFFFAOYSA-N
MW446.60 g/mol
LogP4.13
Rot. Bonds9

About N-benzyl-N-methyl-2-[1-[(1-methylimidazol-4-yl)methyl]-4-(phenoxymethyl)piperidin-4-yl]acetamide

N-benzyl-N-methyl-2-[1-[(1-methylimidazol-4-yl)methyl]-4-(phenoxymethyl)piperidin-4-yl]acetamide (PubChem CID 110082056) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is N-benzyl-N-methyl-2-[1-[(1-methylimidazol-4-yl)methyl]-4-(phenoxymethyl)piperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-N-methyl-2-[1-[(1-methylimidazol-4-yl)methyl]-4-(phenoxymethyl)piperidin-4-yl]acetamide
PubChem CID110082056
Molecular FormulaC27H34N4O2
Molecular Weight446.60 g/mol
Exact Mass446.27
IUPAC NameN-benzyl-N-methyl-2-[1-[(1-methylimidazol-4-yl)methyl]-4-(phenoxymethyl)piperidin-4-yl]acetamide
SMILESCN(Cc1ccccc1)C(=O)CC1(COc2ccccc2)CCN(Cc2cn(C)cn2)CC1
InChIInChI=1S/C27H34N4O2/c1-29-19-24(28-22-29)20-31-15-13-27(14-16-31,21-33-25-11-7-4-8-12-25)17-26(32)30(2)18-23-9-5-3-6-10-23/h3-12,19,22H,13-18,20-21H2,1-2H3
InChIKeyKBFYKRWAWRLQRS-UHFFFAOYSA-N
XLogP4.13
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-N-methyl-2-[4-(phenoxymethyl)-1-(3-phenylpropyl)piperidin-4-yl]acetamide
CID 110082027
N-benzyl-N-methyl-2-[4-(phenoxymethyl)-1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]acetamide
CID 110082031
N-benzyl-2-[1-[(2-hydroxy-5-methylphenyl)methyl]-4-(phenoxymethyl)piperidin-4-yl]-N-methylacetamide
CID 110082016
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-[(3R)-1-(2,6-dichlorobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-N-methylacetamide
CID 124973613
N-benzyl-N-methyl-2-[(3S)-1-(2-methylphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]acetamide
CID 124946637
N-benzyl-2-[1-(3-methoxybenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-N-methylacetamide
CID 110081174
N-benzyl-2-[(3R)-1-(4-bromophenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-N-methylacetamide
CID 124940705
N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]-N-methylacetamide
CID 110080501
N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3-fluorobenzoyl)piperidin-4-yl]-N-methylacetamide
CID 110080477

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-2-[1-[(1-methylimidazol-4-yl)methyl]-4-(phenoxymethyl)piperidin-4-yl]acetamide?
The IUPAC name of N-benzyl-N-methyl-2-[1-[(1-methylimidazol-4-yl)methyl]-4-(phenoxymethyl)piperidin-4-yl]acetamide (CID 110082056) is N-benzyl-N-methyl-2-[1-[(1-methylimidazol-4-yl)methyl]-4-(phenoxymethyl)piperidin-4-yl]acetamide.
What is the SMILES notation for N-benzyl-N-methyl-2-[1-[(1-methylimidazol-4-yl)methyl]-4-(phenoxymethyl)piperidin-4-yl]acetamide?
The canonical SMILES for N-benzyl-N-methyl-2-[1-[(1-methylimidazol-4-yl)methyl]-4-(phenoxymethyl)piperidin-4-yl]acetamide is CN(Cc1ccccc1)C(=O)CC1(COc2ccccc2)CCN(Cc2cn(C)cn2)CC1.
What is the InChIKey of N-benzyl-N-methyl-2-[1-[(1-methylimidazol-4-yl)methyl]-4-(phenoxymethyl)piperidin-4-yl]acetamide?
The InChIKey is KBFYKRWAWRLQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O2/c1-29-19-24(28-22-29)20-31-15-13-27(14-16-31,21-33-25-11-7-4-8-12-25)17-26(32)30(2)18-23-9-5-3-6-10-23/h3-12,19,22H,13-18,20-21H2,1-2H3.
What are the key properties of N-benzyl-N-methyl-2-[1-[(1-methylimidazol-4-yl)methyl]-4-(phenoxymethyl)piperidin-4-yl]acetamide?
N-benzyl-N-methyl-2-[1-[(1-methylimidazol-4-yl)methyl]-4-(phenoxymethyl)piperidin-4-yl]acetamide has a molecular weight of 446.60 g/mol, XLogP of 4.13, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-2-[1-[(1-methylimidazol-4-yl)methyl]-4-(phenoxymethyl)piperidin-4-yl]acetamide is sourced from PubChem (CID 110082056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).