[(3S)-3-anilinopiperidin-1-yl]-(2,4,5-trimethylphenyl)methanone

C21H26N2O — CID 95713283

IUPAC[(3S)-3-anilinopiperidin-1-yl]-(2,4,5-trimethylphenyl)methanone
SMILESCc1cc(C)c(C(=O)N2CCC[C@H](Nc3ccccc3)C2)cc1C
InChIInChI=1S/C21H26N2O/c1-15-12-17(3)20(13-16(15)2)21(24)23-11-7-10-19(14-23)22-18-8-5-4-6-9-18/h4-6,8-9,12-13,19,22H,7,10-11,14H2,1-3H3/t19-/m0/s1
InChIKeyLRWAUYYLAMUAJT-IBGZPJMESA-N
MW322.45 g/mol
LogP4.33
Rot. Bonds3

About [(3S)-3-anilinopiperidin-1-yl]-(2,4,5-trimethylphenyl)methanone

[(3S)-3-anilinopiperidin-1-yl]-(2,4,5-trimethylphenyl)methanone (PubChem CID 95713283) has the molecular formula C21H26N2O and a molecular weight of 322.45 g/mol. Its IUPAC name is [(3S)-3-anilinopiperidin-1-yl]-(2,4,5-trimethylphenyl)methanone.

Molecular Properties

Compound Name[(3S)-3-anilinopiperidin-1-yl]-(2,4,5-trimethylphenyl)methanone
PubChem CID95713283
Molecular FormulaC21H26N2O
Molecular Weight322.45 g/mol
Exact Mass322.20
IUPAC Name[(3S)-3-anilinopiperidin-1-yl]-(2,4,5-trimethylphenyl)methanone
SMILESCc1cc(C)c(C(=O)N2CCC[C@H](Nc3ccccc3)C2)cc1C
InChIInChI=1S/C21H26N2O/c1-15-12-17(3)20(13-16(15)2)21(24)23-11-7-10-19(14-23)22-18-8-5-4-6-9-18/h4-6,8-9,12-13,19,22H,7,10-11,14H2,1-3H3/t19-/m0/s1
InChIKeyLRWAUYYLAMUAJT-IBGZPJMESA-N
XLogP4.33
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(3S)-3-anilinopiperidin-1-yl]-(3,5-dimethyl-1H-pyrrol-2-yl)methanone
CID 25275368
(3-anilinopiperidin-1-yl)-(5-chloro-2-fluorophenyl)methanone
CID 45192484
[(3R)-3-anilinopiperidin-1-yl]-(2,3-dimethyl-1H-indol-7-yl)methanone
CID 42100234
(3-anilinopiperidin-1-yl)-(4-morpholin-4-ylphenyl)methanone
CID 24792021
[(3S)-3-anilinopiperidin-1-yl]-(2-methyl-4-phenyl-3-pyridinyl)methanone
CID 95717428
1-(3-anilinopiperidin-1-yl)-2-cyclopropylpropan-1-one
CID 136516150
[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-phenylmethanone
CID 25449307
1-(3-anilinopiperidin-1-yl)-2-(methylamino)ethanone;hydrochloride
CID 120705047
tert-butyl (3R)-3-anilinopiperidine-1-carboxylate
CID 34179257
[(3S)-3-anilinopiperidin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 42292828
6-[(3S)-3-anilinopiperidine-1-carbonyl]-2-methylpyridazin-3-one
CID 96543274
[(3R)-3-anilinopiperidin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 42292827

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-anilinopiperidin-1-yl]-(2,4,5-trimethylphenyl)methanone?
The IUPAC name of [(3S)-3-anilinopiperidin-1-yl]-(2,4,5-trimethylphenyl)methanone (CID 95713283) is [(3S)-3-anilinopiperidin-1-yl]-(2,4,5-trimethylphenyl)methanone.
What is the SMILES notation for [(3S)-3-anilinopiperidin-1-yl]-(2,4,5-trimethylphenyl)methanone?
The canonical SMILES for [(3S)-3-anilinopiperidin-1-yl]-(2,4,5-trimethylphenyl)methanone is Cc1cc(C)c(C(=O)N2CCC[C@H](Nc3ccccc3)C2)cc1C.
What is the InChIKey of [(3S)-3-anilinopiperidin-1-yl]-(2,4,5-trimethylphenyl)methanone?
The InChIKey is LRWAUYYLAMUAJT-IBGZPJMESA-N. The full InChI is InChI=1S/C21H26N2O/c1-15-12-17(3)20(13-16(15)2)21(24)23-11-7-10-19(14-23)22-18-8-5-4-6-9-18/h4-6,8-9,12-13,19,22H,7,10-11,14H2,1-3H3/t19-/m0/s1.
What are the key properties of [(3S)-3-anilinopiperidin-1-yl]-(2,4,5-trimethylphenyl)methanone?
[(3S)-3-anilinopiperidin-1-yl]-(2,4,5-trimethylphenyl)methanone has a molecular weight of 322.45 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-anilinopiperidin-1-yl]-(2,4,5-trimethylphenyl)methanone is sourced from PubChem (CID 95713283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).