2-[(3S)-3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-N-[(2-methylphenyl)methyl]acetamide

C20H28N4O — CID 97072837

IUPAC2-[(3S)-3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-N-[(2-methylphenyl)methyl]acetamide
SMILESCc1ccccc1CNC(=O)CN1CCC[C@@H](Cc2nccn2C)C1
InChIInChI=1S/C20H28N4O/c1-16-6-3-4-8-18(16)13-22-20(25)15-24-10-5-7-17(14-24)12-19-21-9-11-23(19)2/h3-4,6,8-9,11,17H,5,7,10,12-15H2,1-2H3,(H,22,25)/t17-/m0/s1
InChIKeyJIEORRDGOSTQOS-KRWDZBQOSA-N
MW340.47 g/mol
LogP2.30
Rot. Bonds6

About 2-[(3S)-3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-N-[(2-methylphenyl)methyl]acetamide

2-[(3S)-3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-N-[(2-methylphenyl)methyl]acetamide (PubChem CID 97072837) has the molecular formula C20H28N4O and a molecular weight of 340.47 g/mol. Its IUPAC name is 2-[(3S)-3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-N-[(2-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(3S)-3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-N-[(2-methylphenyl)methyl]acetamide
PubChem CID97072837
Molecular FormulaC20H28N4O
Molecular Weight340.47 g/mol
Exact Mass340.23
IUPAC Name2-[(3S)-3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-N-[(2-methylphenyl)methyl]acetamide
SMILESCc1ccccc1CNC(=O)CN1CCC[C@@H](Cc2nccn2C)C1
InChIInChI=1S/C20H28N4O/c1-16-6-3-4-8-18(16)13-22-20(25)15-24-10-5-7-17(14-24)12-19-21-9-11-23(19)2/h3-4,6,8-9,11,17H,5,7,10,12-15H2,1-2H3,(H,22,25)/t17-/m0/s1
InChIKeyJIEORRDGOSTQOS-KRWDZBQOSA-N
XLogP2.30
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-methylphenyl)methyl]-2-(3-methylpiperidin-1-yl)acetamide
CID 108996675
1-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 119904532
1-(2,6-dimethylmorpholin-4-yl)-2-[3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]ethanone
CID 86771068
1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[(3S)-3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]ethanone
CID 100904592
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 8679950
1-(cyclobutylmethyl)-3-[(1-methylimidazol-2-yl)methyl]piperidine
CID 86771066
3-[3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 86771058
N-[(2-fluorophenyl)methyl]-2-[3-(hydroxymethyl)piperidin-1-yl]acetamide
CID 60672266
2-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 129351669
2-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 120869804
N-[(2-chlorophenyl)methyl]-2-[3-(fluoromethyl)piperidin-1-yl]acetamide
CID 171335089
methyl 2-methyl-5-[[(3R)-3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methyl]furan-3-carboxylate
CID 97101306

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-N-[(2-methylphenyl)methyl]acetamide?
The IUPAC name of 2-[(3S)-3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-N-[(2-methylphenyl)methyl]acetamide (CID 97072837) is 2-[(3S)-3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-N-[(2-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[(3S)-3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-N-[(2-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[(3S)-3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-N-[(2-methylphenyl)methyl]acetamide is Cc1ccccc1CNC(=O)CN1CCC[C@@H](Cc2nccn2C)C1.
What is the InChIKey of 2-[(3S)-3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-N-[(2-methylphenyl)methyl]acetamide?
The InChIKey is JIEORRDGOSTQOS-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H28N4O/c1-16-6-3-4-8-18(16)13-22-20(25)15-24-10-5-7-17(14-24)12-19-21-9-11-23(19)2/h3-4,6,8-9,11,17H,5,7,10,12-15H2,1-2H3,(H,22,25)/t17-/m0/s1.
What are the key properties of 2-[(3S)-3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-N-[(2-methylphenyl)methyl]acetamide?
2-[(3S)-3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-N-[(2-methylphenyl)methyl]acetamide has a molecular weight of 340.47 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-N-[(2-methylphenyl)methyl]acetamide is sourced from PubChem (CID 97072837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).