1-[(2S)-2-benzylpiperidin-1-yl]-4-(2-methoxyethoxy)butan-1-one

C19H29NO3 — CID 95295343

IUPAC1-[(2S)-2-benzylpiperidin-1-yl]-4-(2-methoxyethoxy)butan-1-one
SMILESCOCCOCCCC(=O)N1CCCC[C@H]1Cc1ccccc1
InChIInChI=1S/C19H29NO3/c1-22-14-15-23-13-7-11-19(21)20-12-6-5-10-18(20)16-17-8-3-2-4-9-17/h2-4,8-9,18H,5-7,10-16H2,1H3/t18-/m0/s1
InChIKeyNSESNIXHGUBWSU-SFHVURJKSA-N
MW319.45 g/mol
LogP3.05
Rot. Bonds9

About 1-[(2S)-2-benzylpiperidin-1-yl]-4-(2-methoxyethoxy)butan-1-one

1-[(2S)-2-benzylpiperidin-1-yl]-4-(2-methoxyethoxy)butan-1-one (PubChem CID 95295343) has the molecular formula C19H29NO3 and a molecular weight of 319.45 g/mol. Its IUPAC name is 1-[(2S)-2-benzylpiperidin-1-yl]-4-(2-methoxyethoxy)butan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-benzylpiperidin-1-yl]-4-(2-methoxyethoxy)butan-1-one
PubChem CID95295343
Molecular FormulaC19H29NO3
Molecular Weight319.45 g/mol
Exact Mass319.21
IUPAC Name1-[(2S)-2-benzylpiperidin-1-yl]-4-(2-methoxyethoxy)butan-1-one
SMILESCOCCOCCCC(=O)N1CCCC[C@H]1Cc1ccccc1
InChIInChI=1S/C19H29NO3/c1-22-14-15-23-13-7-11-19(21)20-12-6-5-10-18(20)16-17-8-3-2-4-9-17/h2-4,8-9,18H,5-7,10-16H2,1H3/t18-/m0/s1
InChIKeyNSESNIXHGUBWSU-SFHVURJKSA-N
XLogP3.05
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

AI3-37156
CID 897567
Ethyl 1-(3-phenylpropanoyl)piperidine-4-carboxylate
CID 669998
Ethyl 1-[2-(4-methylphenyl)acetyl]piperidine-4-carboxylate
CID 756675
Ethyl 1-(2-phenylbutanoyl)piperidine-4-carboxylate
CID 2889510
Ethyl 1-(3-phenylbutanoyl)piperidine-4-carboxylate
CID 2914925
N-Methyl-N-[(oxan-4-YL)methyl]-4-phenylbutanamide
CID 91914992
3-[2-(3,4-difluorophenyl)ethyl]-1-(tetrahydro-2H-pyran-4-ylcarbonyl)piperidine
CID 45231273
Ethyl 1-[2-(2-benzylpyrrolidin-1-yl)acetyl]piperidine-4-carboxylate
CID 47019446
4-ethoxy-N-[1-(1-phenylethyl)piperidin-4-yl]butanamide
CID 56791472
N-(oxolan-3-yl)-N-(2-phenylethyl)oxane-4-carboxamide
CID 71859368
3-(3-fluorophenyl)-N-(oxan-4-yl)-N-propan-2-ylpropanamide
CID 72128656
4-(4-Phenylbutoxy)-1-piperidin-1-ylbutan-1-one
CID 171351487

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-benzylpiperidin-1-yl]-4-(2-methoxyethoxy)butan-1-one?
The IUPAC name of 1-[(2S)-2-benzylpiperidin-1-yl]-4-(2-methoxyethoxy)butan-1-one (CID 95295343) is 1-[(2S)-2-benzylpiperidin-1-yl]-4-(2-methoxyethoxy)butan-1-one.
What is the SMILES notation for 1-[(2S)-2-benzylpiperidin-1-yl]-4-(2-methoxyethoxy)butan-1-one?
The canonical SMILES for 1-[(2S)-2-benzylpiperidin-1-yl]-4-(2-methoxyethoxy)butan-1-one is COCCOCCCC(=O)N1CCCC[C@H]1Cc1ccccc1.
What is the InChIKey of 1-[(2S)-2-benzylpiperidin-1-yl]-4-(2-methoxyethoxy)butan-1-one?
The InChIKey is NSESNIXHGUBWSU-SFHVURJKSA-N. The full InChI is InChI=1S/C19H29NO3/c1-22-14-15-23-13-7-11-19(21)20-12-6-5-10-18(20)16-17-8-3-2-4-9-17/h2-4,8-9,18H,5-7,10-16H2,1H3/t18-/m0/s1.
What are the key properties of 1-[(2S)-2-benzylpiperidin-1-yl]-4-(2-methoxyethoxy)butan-1-one?
1-[(2S)-2-benzylpiperidin-1-yl]-4-(2-methoxyethoxy)butan-1-one has a molecular weight of 319.45 g/mol, XLogP of 3.05, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-benzylpiperidin-1-yl]-4-(2-methoxyethoxy)butan-1-one is sourced from PubChem (CID 95295343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).