1-[4-[4-(dimethylamino)butan-2-yloxymethyl]piperidin-1-yl]-4-methylpentan-3-one;ethanethiol

C20H42N2O2S — CID 171800011

IUPAC1-[4-[4-(dimethylamino)butan-2-yloxymethyl]piperidin-1-yl]-4-methylpentan-3-one;ethanethiol
SMILESCC(CCN(C)C)OCC1CCN(CCC(=O)C(C)C)CC1.CCS
InChIInChI=1S/C18H36N2O2.C2H6S/c1-15(2)18(21)9-13-20-11-7-17(8-12-20)14-22-16(3)6-10-19(4)5;1-2-3/h15-17H,6-14H2,1-5H3;3H,2H2,1H3
InChIKeyGOLUCEMOGRANGU-UHFFFAOYSA-N
MW374.64 g/mol
LogP3.61
Rot. Bonds10

About 1-[4-[4-(dimethylamino)butan-2-yloxymethyl]piperidin-1-yl]-4-methylpentan-3-one;ethanethiol

1-[4-[4-(dimethylamino)butan-2-yloxymethyl]piperidin-1-yl]-4-methylpentan-3-one;ethanethiol (PubChem CID 171800011) has the molecular formula C20H42N2O2S and a molecular weight of 374.64 g/mol. Its IUPAC name is 1-[4-[4-(dimethylamino)butan-2-yloxymethyl]piperidin-1-yl]-4-methylpentan-3-one;ethanethiol.

Molecular Properties

Compound Name1-[4-[4-(dimethylamino)butan-2-yloxymethyl]piperidin-1-yl]-4-methylpentan-3-one;ethanethiol
PubChem CID171800011
Molecular FormulaC20H42N2O2S
Molecular Weight374.64 g/mol
Exact Mass374.30
IUPAC Name1-[4-[4-(dimethylamino)butan-2-yloxymethyl]piperidin-1-yl]-4-methylpentan-3-one;ethanethiol
SMILESCC(CCN(C)C)OCC1CCN(CCC(=O)C(C)C)CC1.CCS
InChIInChI=1S/C18H36N2O2.C2H6S/c1-15(2)18(21)9-13-20-11-7-17(8-12-20)14-22-16(3)6-10-19(4)5;1-2-3/h15-17H,6-14H2,1-5H3;3H,2H2,1H3
InChIKeyGOLUCEMOGRANGU-UHFFFAOYSA-N
XLogP3.61
TPSA32.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.64
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-[4-[4-(dimethylamino)butan-2-yloxymethyl]piperidin-1-yl]-4-methylpentan-3-one;ethanethiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(dimethylamino)butan-2-yloxymethyl]piperidin-1-yl]-4-methylpentan-3-one;ethanethiol?
The IUPAC name of 1-[4-[4-(dimethylamino)butan-2-yloxymethyl]piperidin-1-yl]-4-methylpentan-3-one;ethanethiol (CID 171800011) is 1-[4-[4-(dimethylamino)butan-2-yloxymethyl]piperidin-1-yl]-4-methylpentan-3-one;ethanethiol.
What is the SMILES notation for 1-[4-[4-(dimethylamino)butan-2-yloxymethyl]piperidin-1-yl]-4-methylpentan-3-one;ethanethiol?
The canonical SMILES for 1-[4-[4-(dimethylamino)butan-2-yloxymethyl]piperidin-1-yl]-4-methylpentan-3-one;ethanethiol is CC(CCN(C)C)OCC1CCN(CCC(=O)C(C)C)CC1.CCS.
What is the InChIKey of 1-[4-[4-(dimethylamino)butan-2-yloxymethyl]piperidin-1-yl]-4-methylpentan-3-one;ethanethiol?
The InChIKey is GOLUCEMOGRANGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N2O2.C2H6S/c1-15(2)18(21)9-13-20-11-7-17(8-12-20)14-22-16(3)6-10-19(4)5;1-2-3/h15-17H,6-14H2,1-5H3;3H,2H2,1H3.
What are the key properties of 1-[4-[4-(dimethylamino)butan-2-yloxymethyl]piperidin-1-yl]-4-methylpentan-3-one;ethanethiol?
1-[4-[4-(dimethylamino)butan-2-yloxymethyl]piperidin-1-yl]-4-methylpentan-3-one;ethanethiol has a molecular weight of 374.64 g/mol, XLogP of 3.61, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(dimethylamino)butan-2-yloxymethyl]piperidin-1-yl]-4-methylpentan-3-one;ethanethiol is sourced from PubChem (CID 171800011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).