1-[(3S)-3-(3,4-dimethylanilino)piperidin-1-yl]-4-methylpentane-1,2-dione

C19H28N2O2 — CID 42199493

IUPAC1-[(3S)-3-(3,4-dimethylanilino)piperidin-1-yl]-4-methylpentane-1,2-dione
SMILESCc1ccc(N[C@H]2CCCN(C(=O)C(=O)CC(C)C)C2)cc1C
InChIInChI=1S/C19H28N2O2/c1-13(2)10-18(22)19(23)21-9-5-6-17(12-21)20-16-8-7-14(3)15(4)11-16/h7-8,11,13,17,20H,5-6,9-10,12H2,1-4H3/t17-/m0/s1
InChIKeyVECNJSFURDRKOL-KRWDZBQOSA-N
MW316.45 g/mol
LogP3.32
Rot. Bonds5

About 1-[(3S)-3-(3,4-dimethylanilino)piperidin-1-yl]-4-methylpentane-1,2-dione

1-[(3S)-3-(3,4-dimethylanilino)piperidin-1-yl]-4-methylpentane-1,2-dione (PubChem CID 42199493) has the molecular formula C19H28N2O2 and a molecular weight of 316.45 g/mol. Its IUPAC name is 1-[(3S)-3-(3,4-dimethylanilino)piperidin-1-yl]-4-methylpentane-1,2-dione.

Molecular Properties

Compound Name1-[(3S)-3-(3,4-dimethylanilino)piperidin-1-yl]-4-methylpentane-1,2-dione
PubChem CID42199493
Molecular FormulaC19H28N2O2
Molecular Weight316.45 g/mol
Exact Mass316.22
IUPAC Name1-[(3S)-3-(3,4-dimethylanilino)piperidin-1-yl]-4-methylpentane-1,2-dione
SMILESCc1ccc(N[C@H]2CCCN(C(=O)C(=O)CC(C)C)C2)cc1C
InChIInChI=1S/C19H28N2O2/c1-13(2)10-18(22)19(23)21-9-5-6-17(12-21)20-16-8-7-14(3)15(4)11-16/h7-8,11,13,17,20H,5-6,9-10,12H2,1-4H3/t17-/m0/s1
InChIKeyVECNJSFURDRKOL-KRWDZBQOSA-N
XLogP3.32
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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-[3-(3,4-dimethylanilino)piperidin-1-yl]-3-piperidin-1-ylpropan-1-one
CID 45211059
4-[(3R)-3-(3,4-dimethylanilino)piperidine-1-carbonyl]benzaldehyde
CID 42462897
(3R)-3-(3,4-dimethylanilino)-N-(2,3-dimethylphenyl)piperidine-1-carboxamide
CID 42512757
(3,4-dimethoxyphenyl)-[(3R)-3-(3,4-dimethylanilino)piperidin-1-yl]methanone
CID 42509571
1-[(3S)-3-(3,4-dimethylanilino)piperidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 42199633
[(3S)-3-(3,4-dimethylanilino)piperidin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 42199059
1-[3-(3,4-dimethylanilino)piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
CID 24819255
ethyl 4-[(3R)-3-(3,4-dimethylanilino)piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42098911
N-(2,4-dimethoxyphenyl)-3-(3,4-dimethylanilino)piperidine-1-carboxamide
CID 45245331
2-[3-(3,4-dimethylanilino)piperidine-1-carbonyl]chromen-4-one
CID 45240420

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(3,4-dimethylanilino)piperidin-1-yl]-4-methylpentane-1,2-dione?
The IUPAC name of 1-[(3S)-3-(3,4-dimethylanilino)piperidin-1-yl]-4-methylpentane-1,2-dione (CID 42199493) is 1-[(3S)-3-(3,4-dimethylanilino)piperidin-1-yl]-4-methylpentane-1,2-dione.
What is the SMILES notation for 1-[(3S)-3-(3,4-dimethylanilino)piperidin-1-yl]-4-methylpentane-1,2-dione?
The canonical SMILES for 1-[(3S)-3-(3,4-dimethylanilino)piperidin-1-yl]-4-methylpentane-1,2-dione is Cc1ccc(N[C@H]2CCCN(C(=O)C(=O)CC(C)C)C2)cc1C.
What is the InChIKey of 1-[(3S)-3-(3,4-dimethylanilino)piperidin-1-yl]-4-methylpentane-1,2-dione?
The InChIKey is VECNJSFURDRKOL-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H28N2O2/c1-13(2)10-18(22)19(23)21-9-5-6-17(12-21)20-16-8-7-14(3)15(4)11-16/h7-8,11,13,17,20H,5-6,9-10,12H2,1-4H3/t17-/m0/s1.
What are the key properties of 1-[(3S)-3-(3,4-dimethylanilino)piperidin-1-yl]-4-methylpentane-1,2-dione?
1-[(3S)-3-(3,4-dimethylanilino)piperidin-1-yl]-4-methylpentane-1,2-dione has a molecular weight of 316.45 g/mol, XLogP of 3.32, 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]-4-methylpentane-1,2-dione is sourced from PubChem (CID 42199493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).