1-[4-[[3-(dimethylamino)azetidin-1-yl]methyl]-1-propan-2-ylpiperidin-4-yl]-4-methylpentan-1-one;1-[4-[2-(dimethylamino)ethoxymethyl]-1-propan-2-ylpiperidin-4-yl]-4-methylpentan-1-one;4-methyl-1-[4-(2-morpholin-4-ylethoxymethyl)-1-propan-2-ylpiperidin-4-yl]pentan-1-one

C60H117N7O6 — CID 161494708

IUPAC1-[4-[[3-(dimethylamino)azetidin-1-yl]methyl]-1-propan-2-ylpiperidin-4-yl]-4-methylpentan-1-one;1-[4-[2-(dimethylamino)ethoxymethyl]-1-propan-2-ylpiperidin-4-yl]-4-methylpentan-1-one;4-methyl-1-[4-(2-morpholin-4-ylethoxymethyl)-1-propan-2-ylpiperidin-4-yl]pentan-1-one
SMILESCC(C)CCC(=O)C1(CN2CC(N(C)C)C2)CCN(C(C)C)CC1.CC(C)CCC(=O)C1(COCCN(C)C)CCN(C(C)C)CC1.CC(C)CCC(=O)C1(COCCN2CCOCC2)CCN(C(C)C)CC1
InChIInChI=1S/C21H40N2O3.C20H39N3O.C19H38N2O2/c1-18(2)5-6-20(24)21(7-9-23(10-8-21)19(3)4)17-26-16-13-22-11-14-25-15-12-22;1-16(2)7-8-19(24)20(9-11-23(12-10-20)17(3)4)15-22-13-18(14-22)21(5)6;1-16(2)7-8-18(22)19(15-23-14-13-20(5)6)9-11-21(12-10-19)17(3)4/h18-19H,5-17H2,1-4H3;16-18H,7-15H2,1-6H3;16-17H,7-15H2,1-6H3
InChIKeyWGAWASJEIMOUBO-UHFFFAOYSA-N
MW1032.64 g/mol
LogP8.62
Rot. Bonds28

About 1-[4-[[3-(dimethylamino)azetidin-1-yl]methyl]-1-propan-2-ylpiperidin-4-yl]-4-methylpentan-1-one;1-[4-[2-(dimethylamino)ethoxymethyl]-1-propan-2-ylpiperidin-4-yl]-4-methylpentan-1-one;4-methyl-1-[4-(2-morpholin-4-ylethoxymethyl)-1-propan-2-ylpiperidin-4-yl]pentan-1-one

1-[4-[[3-(dimethylamino)azetidin-1-yl]methyl]-1-propan-2-ylpiperidin-4-yl]-4-methylpentan-1-one;1-[4-[2-(dimethylamino)ethoxymethyl]-1-propan-2-ylpiperidin-4-yl]-4-methylpentan-1-one;4-methyl-1-[4-(2-morpholin-4-ylethoxymethyl)-1-propan-2-ylpiperidin-4-yl]pentan-1-one (PubChem CID 161494708) has the molecular formula C60H117N7O6 and a molecular weight of 1032.64 g/mol. Its IUPAC name is 1-[4-[[3-(dimethylamino)azetidin-1-yl]methyl]-1-propan-2-ylpiperidin-4-yl]-4-methylpentan-1-one;1-[4-[2-(dimethylamino)ethoxymethyl]-1-propan-2-ylpiperidin-4-yl]-4-methylpentan-1-one;4-methyl-1-[4-(2-morpholin-4-ylethoxymethyl)-1-propan-2-ylpiperidin-4-yl]pentan-1-one.

Molecular Properties

Compound Name1-[4-[[3-(dimethylamino)azetidin-1-yl]methyl]-1-propan-2-ylpiperidin-4-yl]-4-methylpentan-1-one;1-[4-[2-(dimethylamino)ethoxymethyl]-1-propan-2-ylpiperidin-4-yl]-4-methylpentan-1-one;4-methyl-1-[4-(2-morpholin-4-ylethoxymethyl)-1-propan-2-ylpiperidin-4-yl]pentan-1-one
PubChem CID161494708
Molecular FormulaC60H117N7O6
Molecular Weight1032.64 g/mol
Exact Mass1031.91
IUPAC Name1-[4-[[3-(dimethylamino)azetidin-1-yl]methyl]-1-propan-2-ylpiperidin-4-yl]-4-methylpentan-1-one;1-[4-[2-(dimethylamino)ethoxymethyl]-1-propan-2-ylpiperidin-4-yl]-4-methylpentan-1-one;4-methyl-1-[4-(2-morpholin-4-ylethoxymethyl)-1-propan-2-ylpiperidin-4-yl]pentan-1-one
SMILESCC(C)CCC(=O)C1(CN2CC(N(C)C)C2)CCN(C(C)C)CC1.CC(C)CCC(=O)C1(COCCN(C)C)CCN(C(C)C)CC1.CC(C)CCC(=O)C1(COCCN2CCOCC2)CCN(C(C)C)CC1
InChIInChI=1S/C21H40N2O3.C20H39N3O.C19H38N2O2/c1-18(2)5-6-20(24)21(7-9-23(10-8-21)19(3)4)17-26-16-13-22-11-14-25-15-12-22;1-16(2)7-8-19(24)20(9-11-23(12-10-20)17(3)4)15-22-13-18(14-22)21(5)6;1-16(2)7-8-18(22)19(15-23-14-13-20(5)6)9-11-21(12-10-19)17(3)4/h18-19H,5-17H2,1-4H3;16-18H,7-15H2,1-6H3;16-17H,7-15H2,1-6H3
InChIKeyWGAWASJEIMOUBO-UHFFFAOYSA-N
XLogP8.62
TPSA101.58 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds28
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001032.64
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 1-[4-[[3-(dimethylamino)azetidin-1-yl]methyl]-1-propan-2-ylpiperidin-4-yl]-4-methylpentan-1-one;1-[4-[2-(dimethylamino)ethoxymethyl]-1-propan-2-ylpiperidin-4-yl]-4-methylpentan-1-one;4-methyl-1-[4-(2-morpholin-4-ylethoxymethyl)-1-propan-2-ylpiperidin-4-yl]pentan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-(dimethylamino)azetidin-1-yl]methyl]-1-propan-2-ylpiperidin-4-yl]-4-methylpentan-1-one;1-[4-[2-(dimethylamino)ethoxymethyl]-1-propan-2-ylpiperidin-4-yl]-4-methylpentan-1-one;4-methyl-1-[4-(2-morpholin-4-ylethoxymethyl)-1-propan-2-ylpiperidin-4-yl]pentan-1-one?
The IUPAC name of 1-[4-[[3-(dimethylamino)azetidin-1-yl]methyl]-1-propan-2-ylpiperidin-4-yl]-4-methylpentan-1-one;1-[4-[2-(dimethylamino)ethoxymethyl]-1-propan-2-ylpiperidin-4-yl]-4-methylpentan-1-one;4-methyl-1-[4-(2-morpholin-4-ylethoxymethyl)-1-propan-2-ylpiperidin-4-yl]pentan-1-one (CID 161494708) is 1-[4-[[3-(dimethylamino)azetidin-1-yl]methyl]-1-propan-2-ylpiperidin-4-yl]-4-methylpentan-1-one;1-[4-[2-(dimethylamino)ethoxymethyl]-1-propan-2-ylpiperidin-4-yl]-4-methylpentan-1-one;4-methyl-1-[4-(2-morpholin-4-ylethoxymethyl)-1-propan-2-ylpiperidin-4-yl]pentan-1-one.
What is the SMILES notation for 1-[4-[[3-(dimethylamino)azetidin-1-yl]methyl]-1-propan-2-ylpiperidin-4-yl]-4-methylpentan-1-one;1-[4-[2-(dimethylamino)ethoxymethyl]-1-propan-2-ylpiperidin-4-yl]-4-methylpentan-1-one;4-methyl-1-[4-(2-morpholin-4-ylethoxymethyl)-1-propan-2-ylpiperidin-4-yl]pentan-1-one?
The canonical SMILES for 1-[4-[[3-(dimethylamino)azetidin-1-yl]methyl]-1-propan-2-ylpiperidin-4-yl]-4-methylpentan-1-one;1-[4-[2-(dimethylamino)ethoxymethyl]-1-propan-2-ylpiperidin-4-yl]-4-methylpentan-1-one;4-methyl-1-[4-(2-morpholin-4-ylethoxymethyl)-1-propan-2-ylpiperidin-4-yl]pentan-1-one is CC(C)CCC(=O)C1(CN2CC(N(C)C)C2)CCN(C(C)C)CC1.CC(C)CCC(=O)C1(COCCN(C)C)CCN(C(C)C)CC1.CC(C)CCC(=O)C1(COCCN2CCOCC2)CCN(C(C)C)CC1.
What is the InChIKey of 1-[4-[[3-(dimethylamino)azetidin-1-yl]methyl]-1-propan-2-ylpiperidin-4-yl]-4-methylpentan-1-one;1-[4-[2-(dimethylamino)ethoxymethyl]-1-propan-2-ylpiperidin-4-yl]-4-methylpentan-1-one;4-methyl-1-[4-(2-morpholin-4-ylethoxymethyl)-1-propan-2-ylpiperidin-4-yl]pentan-1-one?
The InChIKey is WGAWASJEIMOUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N2O3.C20H39N3O.C19H38N2O2/c1-18(2)5-6-20(24)21(7-9-23(10-8-21)19(3)4)17-26-16-13-22-11-14-25-15-12-22;1-16(2)7-8-19(24)20(9-11-23(12-10-20)17(3)4)15-22-13-18(14-22)21(5)6;1-16(2)7-8-18(22)19(15-23-14-13-20(5)6)9-11-21(12-10-19)17(3)4/h18-19H,5-17H2,1-4H3;16-18H,7-15H2,1-6H3;16-17H,7-15H2,1-6H3.
What are the key properties of 1-[4-[[3-(dimethylamino)azetidin-1-yl]methyl]-1-propan-2-ylpiperidin-4-yl]-4-methylpentan-1-one;1-[4-[2-(dimethylamino)ethoxymethyl]-1-propan-2-ylpiperidin-4-yl]-4-methylpentan-1-one;4-methyl-1-[4-(2-morpholin-4-ylethoxymethyl)-1-propan-2-ylpiperidin-4-yl]pentan-1-one?
1-[4-[[3-(dimethylamino)azetidin-1-yl]methyl]-1-propan-2-ylpiperidin-4-yl]-4-methylpentan-1-one;1-[4-[2-(dimethylamino)ethoxymethyl]-1-propan-2-ylpiperidin-4-yl]-4-methylpentan-1-one;4-methyl-1-[4-(2-morpholin-4-ylethoxymethyl)-1-propan-2-ylpiperidin-4-yl]pentan-1-one has a molecular weight of 1032.64 g/mol, XLogP of 8.62, 28 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-(dimethylamino)azetidin-1-yl]methyl]-1-propan-2-ylpiperidin-4-yl]-4-methylpentan-1-one;1-[4-[2-(dimethylamino)ethoxymethyl]-1-propan-2-ylpiperidin-4-yl]-4-methylpentan-1-one;4-methyl-1-[4-(2-morpholin-4-ylethoxymethyl)-1-propan-2-ylpiperidin-4-yl]pentan-1-one is sourced from PubChem (CID 161494708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).