1-[(3S)-3-(3,4-dimethylanilino)piperidin-1-yl]-3-pyridin-4-ylpropan-1-one

C21H27N3O — CID 42199633

IUPAC1-[(3S)-3-(3,4-dimethylanilino)piperidin-1-yl]-3-pyridin-4-ylpropan-1-one
SMILESCc1ccc(N[C@H]2CCCN(C(=O)CCc3ccncc3)C2)cc1C
InChIInChI=1S/C21H27N3O/c1-16-5-7-19(14-17(16)2)23-20-4-3-13-24(15-20)21(25)8-6-18-9-11-22-12-10-18/h5,7,9-12,14,20,23H,3-4,6,8,13,15H2,1-2H3/t20-/m0/s1
InChIKeyBBIBEOMLIRDUCC-FQEVSTJZSA-N
MW337.47 g/mol
LogP3.73
Rot. Bonds5

About 1-[(3S)-3-(3,4-dimethylanilino)piperidin-1-yl]-3-pyridin-4-ylpropan-1-one

1-[(3S)-3-(3,4-dimethylanilino)piperidin-1-yl]-3-pyridin-4-ylpropan-1-one (PubChem CID 42199633) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is 1-[(3S)-3-(3,4-dimethylanilino)piperidin-1-yl]-3-pyridin-4-ylpropan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-(3,4-dimethylanilino)piperidin-1-yl]-3-pyridin-4-ylpropan-1-one
PubChem CID42199633
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name1-[(3S)-3-(3,4-dimethylanilino)piperidin-1-yl]-3-pyridin-4-ylpropan-1-one
SMILESCc1ccc(N[C@H]2CCCN(C(=O)CCc3ccncc3)C2)cc1C
InChIInChI=1S/C21H27N3O/c1-16-5-7-19(14-17(16)2)23-20-4-3-13-24(15-20)21(25)8-6-18-9-11-22-12-10-18/h5,7,9-12,14,20,23H,3-4,6,8,13,15H2,1-2H3/t20-/m0/s1
InChIKeyBBIBEOMLIRDUCC-FQEVSTJZSA-N
XLogP3.73
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(3,4-dimethylanilino)piperidin-1-yl]-3-piperidin-1-ylpropan-1-one
CID 45211059
1-[3-(3,4-dimethylanilino)piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
CID 24819255
cyclopentyl-[3-(3,4-dimethylanilino)piperidin-1-yl]methanone
CID 24792136
1-[(3S)-3-(3,4-dimethylanilino)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 42458121
1-[(3S)-3-hydroxypiperidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 107224305
1-[3-(4-fluoroanilino)piperidin-1-yl]-3-phenylpropan-1-one
CID 24791061
1-[(3S)-3-(3,4-dimethylanilino)piperidin-1-yl]-4-methylpentane-1,2-dione
CID 42199493
1-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 96514407
4-[(3R)-3-(3,4-dimethylanilino)piperidine-1-carbonyl]benzaldehyde
CID 42462897
[(3R)-3-(3,4-dimethylanilino)piperidin-1-yl]-(1-methyl-3-propylpyrazol-5-yl)methanone
CID 25289927
(3R)-N-(3,4-dimethylphenyl)-3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidine-1-carboxamide
CID 97268216
methyl 2-methyl-2-[(3S)-1-(3-pyridin-4-ylpropanoyl)piperidin-3-yl]propanoate
CID 97061541

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(3,4-dimethylanilino)piperidin-1-yl]-3-pyridin-4-ylpropan-1-one?
The IUPAC name of 1-[(3S)-3-(3,4-dimethylanilino)piperidin-1-yl]-3-pyridin-4-ylpropan-1-one (CID 42199633) is 1-[(3S)-3-(3,4-dimethylanilino)piperidin-1-yl]-3-pyridin-4-ylpropan-1-one.
What is the SMILES notation for 1-[(3S)-3-(3,4-dimethylanilino)piperidin-1-yl]-3-pyridin-4-ylpropan-1-one?
The canonical SMILES for 1-[(3S)-3-(3,4-dimethylanilino)piperidin-1-yl]-3-pyridin-4-ylpropan-1-one is Cc1ccc(N[C@H]2CCCN(C(=O)CCc3ccncc3)C2)cc1C.
What is the InChIKey of 1-[(3S)-3-(3,4-dimethylanilino)piperidin-1-yl]-3-pyridin-4-ylpropan-1-one?
The InChIKey is BBIBEOMLIRDUCC-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H27N3O/c1-16-5-7-19(14-17(16)2)23-20-4-3-13-24(15-20)21(25)8-6-18-9-11-22-12-10-18/h5,7,9-12,14,20,23H,3-4,6,8,13,15H2,1-2H3/t20-/m0/s1.
What are the key properties of 1-[(3S)-3-(3,4-dimethylanilino)piperidin-1-yl]-3-pyridin-4-ylpropan-1-one?
1-[(3S)-3-(3,4-dimethylanilino)piperidin-1-yl]-3-pyridin-4-ylpropan-1-one has a molecular weight of 337.47 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(3,4-dimethylanilino)piperidin-1-yl]-3-pyridin-4-ylpropan-1-one is sourced from PubChem (CID 42199633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).