1-[(3S)-3-(3,4-dimethylanilino)piperidin-1-yl]-2,2-dimethylpropan-1-one

C18H28N2O — CID 42458121

IUPAC1-[(3S)-3-(3,4-dimethylanilino)piperidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCc1ccc(N[C@H]2CCCN(C(=O)C(C)(C)C)C2)cc1C
InChIInChI=1S/C18H28N2O/c1-13-8-9-15(11-14(13)2)19-16-7-6-10-20(12-16)17(21)18(3,4)5/h8-9,11,16,19H,6-7,10,12H2,1-5H3/t16-/m0/s1
InChIKeyLKAWXYXMOSMQGX-INIZCTEOSA-N
MW288.44 g/mol
LogP3.75
Rot. Bonds2

About 1-[(3S)-3-(3,4-dimethylanilino)piperidin-1-yl]-2,2-dimethylpropan-1-one

1-[(3S)-3-(3,4-dimethylanilino)piperidin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 42458121) has the molecular formula C18H28N2O and a molecular weight of 288.44 g/mol. Its IUPAC name is 1-[(3S)-3-(3,4-dimethylanilino)piperidin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-(3,4-dimethylanilino)piperidin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID42458121
Molecular FormulaC18H28N2O
Molecular Weight288.44 g/mol
Exact Mass288.22
IUPAC Name1-[(3S)-3-(3,4-dimethylanilino)piperidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCc1ccc(N[C@H]2CCCN(C(=O)C(C)(C)C)C2)cc1C
InChIInChI=1S/C18H28N2O/c1-13-8-9-15(11-14(13)2)19-16-7-6-10-20(12-16)17(21)18(3,4)5/h8-9,11,16,19H,6-7,10,12H2,1-5H3/t16-/m0/s1
InChIKeyLKAWXYXMOSMQGX-INIZCTEOSA-N
XLogP3.75
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

cyclopentyl-[3-(3,4-dimethylanilino)piperidin-1-yl]methanone
CID 24792136
N-(3,4-dimethylphenyl)-1-(2,2-dimethylpropanoyl)piperidine-3-carboxamide
CID 47984504
1-[(3S)-3-(3,4-dimethylanilino)piperidin-1-yl]-4-methylpentane-1,2-dione
CID 42199493
4-[(3R)-3-(3,4-dimethylanilino)piperidine-1-carbonyl]benzaldehyde
CID 42462897
(3,4-dimethoxyphenyl)-[(3R)-3-(3,4-dimethylanilino)piperidin-1-yl]methanone
CID 42509571
(3R)-3-(3,4-dimethylanilino)-N-(2,3-dimethylphenyl)piperidine-1-carboxamide
CID 42512757
1-[3-(3,4-dimethylanilino)piperidin-1-yl]-3-piperidin-1-ylpropan-1-one
CID 45211059
2-amino-1-[(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]-2-methylpropan-1-one
CID 95717027
[(3S)-3-(3,4-dimethylanilino)piperidin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 42199059
1-[(3S)-3-(3,4-dimethylanilino)piperidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 42199633
N-(2,4-dimethoxyphenyl)-3-(3,4-dimethylanilino)piperidine-1-carboxamide
CID 45245331
1-[3-(3,4-dimethylanilino)piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
CID 24819255

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(3,4-dimethylanilino)piperidin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[(3S)-3-(3,4-dimethylanilino)piperidin-1-yl]-2,2-dimethylpropan-1-one (CID 42458121) is 1-[(3S)-3-(3,4-dimethylanilino)piperidin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[(3S)-3-(3,4-dimethylanilino)piperidin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[(3S)-3-(3,4-dimethylanilino)piperidin-1-yl]-2,2-dimethylpropan-1-one is Cc1ccc(N[C@H]2CCCN(C(=O)C(C)(C)C)C2)cc1C.
What is the InChIKey of 1-[(3S)-3-(3,4-dimethylanilino)piperidin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is LKAWXYXMOSMQGX-INIZCTEOSA-N. The full InChI is InChI=1S/C18H28N2O/c1-13-8-9-15(11-14(13)2)19-16-7-6-10-20(12-16)17(21)18(3,4)5/h8-9,11,16,19H,6-7,10,12H2,1-5H3/t16-/m0/s1.
What are the key properties of 1-[(3S)-3-(3,4-dimethylanilino)piperidin-1-yl]-2,2-dimethylpropan-1-one?
1-[(3S)-3-(3,4-dimethylanilino)piperidin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 288.44 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(3,4-dimethylanilino)piperidin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 42458121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).