4-(dimethylamino)-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one;ethane;2-hydroxy-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)ethanone

C24H47N3O3 — CID 142521767

IUPAC4-(dimethylamino)-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one;ethane;2-hydroxy-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
SMILESCC.CC.CC1=CCN(C(=O)CCCN(C)C)CC1.CC1=CCN(C(=O)CO)CC1
InChIInChI=1S/C12H22N2O.C8H13NO2.2C2H6/c1-11-6-9-14(10-7-11)12(15)5-4-8-13(2)3;1-7-2-4-9(5-3-7)8(11)6-10;2*1-2/h6H,4-5,7-10H2,1-3H3;2,10H,3-6H2,1H3;2*1-2H3
InChIKeyOXEQCKPTJWHSPD-UHFFFAOYSA-N
MW425.66 g/mol
LogP3.72
Rot. Bonds5

About 4-(dimethylamino)-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one;ethane;2-hydroxy-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)ethanone

4-(dimethylamino)-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one;ethane;2-hydroxy-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)ethanone (PubChem CID 142521767) has the molecular formula C24H47N3O3 and a molecular weight of 425.66 g/mol. Its IUPAC name is 4-(dimethylamino)-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one;ethane;2-hydroxy-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)ethanone.

Molecular Properties

Compound Name4-(dimethylamino)-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one;ethane;2-hydroxy-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
PubChem CID142521767
Molecular FormulaC24H47N3O3
Molecular Weight425.66 g/mol
Exact Mass425.36
IUPAC Name4-(dimethylamino)-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one;ethane;2-hydroxy-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
SMILESCC.CC.CC1=CCN(C(=O)CCCN(C)C)CC1.CC1=CCN(C(=O)CO)CC1
InChIInChI=1S/C12H22N2O.C8H13NO2.2C2H6/c1-11-6-9-14(10-7-11)12(15)5-4-8-13(2)3;1-7-2-4-9(5-3-7)8(11)6-10;2*1-2/h6H,4-5,7-10H2,1-3H3;2,10H,3-6H2,1H3;2*1-2H3
InChIKeyOXEQCKPTJWHSPD-UHFFFAOYSA-N
XLogP3.72
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.66
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one;ethane;2-hydroxy-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)ethanone?
The IUPAC name of 4-(dimethylamino)-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one;ethane;2-hydroxy-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)ethanone (CID 142521767) is 4-(dimethylamino)-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one;ethane;2-hydroxy-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)ethanone.
What is the SMILES notation for 4-(dimethylamino)-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one;ethane;2-hydroxy-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)ethanone?
The canonical SMILES for 4-(dimethylamino)-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one;ethane;2-hydroxy-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)ethanone is CC.CC.CC1=CCN(C(=O)CCCN(C)C)CC1.CC1=CCN(C(=O)CO)CC1.
What is the InChIKey of 4-(dimethylamino)-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one;ethane;2-hydroxy-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)ethanone?
The InChIKey is OXEQCKPTJWHSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O.C8H13NO2.2C2H6/c1-11-6-9-14(10-7-11)12(15)5-4-8-13(2)3;1-7-2-4-9(5-3-7)8(11)6-10;2*1-2/h6H,4-5,7-10H2,1-3H3;2,10H,3-6H2,1H3;2*1-2H3.
What are the key properties of 4-(dimethylamino)-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one;ethane;2-hydroxy-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)ethanone?
4-(dimethylamino)-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one;ethane;2-hydroxy-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)ethanone has a molecular weight of 425.66 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one;ethane;2-hydroxy-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)ethanone is sourced from PubChem (CID 142521767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).