[3-[benzyl(methyl)amino]piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone

C21H27N3O2 — CID 45245379

IUPAC[3-[benzyl(methyl)amino]piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
SMILESCN(Cc1ccccc1)C1CCCN(C(=O)c2noc3c2CCCC3)C1
InChIInChI=1S/C21H27N3O2/c1-23(14-16-8-3-2-4-9-16)17-10-7-13-24(15-17)21(25)20-18-11-5-6-12-19(18)26-22-20/h2-4,8-9,17H,5-7,10-15H2,1H3
InChIKeyXAOBXDSAFAAPOF-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.29
Rot. Bonds4

About [3-[benzyl(methyl)amino]piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone

[3-[benzyl(methyl)amino]piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone (PubChem CID 45245379) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is [3-[benzyl(methyl)amino]piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone.

Molecular Properties

Compound Name[3-[benzyl(methyl)amino]piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
PubChem CID45245379
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name[3-[benzyl(methyl)amino]piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
SMILESCN(Cc1ccccc1)C1CCCN(C(=O)c2noc3c2CCCC3)C1
InChIInChI=1S/C21H27N3O2/c1-23(14-16-8-3-2-4-9-16)17-10-7-13-24(15-17)21(25)20-18-11-5-6-12-19(18)26-22-20/h2-4,8-9,17H,5-7,10-15H2,1H3
InChIKeyXAOBXDSAFAAPOF-UHFFFAOYSA-N
XLogP3.29
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [3-[benzyl(methyl)amino]piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone with MolForge

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Related Compounds

[3-[benzyl(methyl)amino]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone
CID 45206682
[3-[benzyl(methyl)amino]piperidin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone
CID 45204558
2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[benzyl(methyl)amino]piperidin-1-yl]ethanone
CID 42300271
2-amino-1-[(3R)-3-[benzyl(methyl)amino]piperidin-1-yl]ethanone
CID 66567107
[3-[benzyl(methyl)amino]piperidin-1-yl]-(1-benzylpyrazol-4-yl)methanone
CID 45220798
[(3S)-3-[benzyl(methyl)amino]piperidin-1-yl]-[2-(1,2,4-triazol-4-yl)-4-pyridinyl]methanone
CID 95715751
5-[3-[benzyl(methyl)amino]piperidine-1-carbonyl]-4,6-dimethylpyran-2-one
CID 45217908
(3-pyridin-4-yloxypiperidin-1-yl)-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 122255893
[(3R)-3-[benzyl(methyl)amino]piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 25455997
[(3R)-3-[3-(dimethylamino)pyrazin-2-yl]oxypiperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 100658983
[4-[(5-chloro-1,2-benzoxazol-3-yl)methyl-methylamino]piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 171336353
1-[(3R)-3-[benzyl(methyl)amino]piperidin-1-yl]but-2-yn-1-one
CID 42508292

Frequently Asked Questions

What is the IUPAC name of [3-[benzyl(methyl)amino]piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
The IUPAC name of [3-[benzyl(methyl)amino]piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone (CID 45245379) is [3-[benzyl(methyl)amino]piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone.
What is the SMILES notation for [3-[benzyl(methyl)amino]piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
The canonical SMILES for [3-[benzyl(methyl)amino]piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone is CN(Cc1ccccc1)C1CCCN(C(=O)c2noc3c2CCCC3)C1.
What is the InChIKey of [3-[benzyl(methyl)amino]piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
The InChIKey is XAOBXDSAFAAPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-23(14-16-8-3-2-4-9-16)17-10-7-13-24(15-17)21(25)20-18-11-5-6-12-19(18)26-22-20/h2-4,8-9,17H,5-7,10-15H2,1H3.
What are the key properties of [3-[benzyl(methyl)amino]piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
[3-[benzyl(methyl)amino]piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone has a molecular weight of 353.47 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[benzyl(methyl)amino]piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone is sourced from PubChem (CID 45245379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).