4,5-dimethyl-3,4-bis(4-propan-2-ylpiperidin-1-yl)hexan-2-one

C24H46N2O — CID 70617722

IUPAC4,5-dimethyl-3,4-bis(4-propan-2-ylpiperidin-1-yl)hexan-2-one
SMILESCC(=O)C(N1CCC(C(C)C)CC1)C(C)(C(C)C)N1CCC(C(C)C)CC1
InChIInChI=1S/C24H46N2O/c1-17(2)21-9-13-25(14-10-21)23(20(7)27)24(8,19(5)6)26-15-11-22(12-16-26)18(3)4/h17-19,21-23H,9-16H2,1-8H3
InChIKeyBWTFGCJOHHGXEL-UHFFFAOYSA-N
MW378.65 g/mol
LogP5.09
Rot. Bonds7

About 4,5-dimethyl-3,4-bis(4-propan-2-ylpiperidin-1-yl)hexan-2-one

4,5-dimethyl-3,4-bis(4-propan-2-ylpiperidin-1-yl)hexan-2-one (PubChem CID 70617722) has the molecular formula C24H46N2O and a molecular weight of 378.65 g/mol. Its IUPAC name is 4,5-dimethyl-3,4-bis(4-propan-2-ylpiperidin-1-yl)hexan-2-one.

Molecular Properties

Compound Name4,5-dimethyl-3,4-bis(4-propan-2-ylpiperidin-1-yl)hexan-2-one
PubChem CID70617722
Molecular FormulaC24H46N2O
Molecular Weight378.65 g/mol
Exact Mass378.36
IUPAC Name4,5-dimethyl-3,4-bis(4-propan-2-ylpiperidin-1-yl)hexan-2-one
SMILESCC(=O)C(N1CCC(C(C)C)CC1)C(C)(C(C)C)N1CCC(C(C)C)CC1
InChIInChI=1S/C24H46N2O/c1-17(2)21-9-13-25(14-10-21)23(20(7)27)24(8,19(5)6)26-15-11-22(12-16-26)18(3)4/h17-19,21-23H,9-16H2,1-8H3
InChIKeyBWTFGCJOHHGXEL-UHFFFAOYSA-N
XLogP5.09
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.65
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-3,4-bis(4-propan-2-ylpiperidin-1-yl)hexan-2-one?
The IUPAC name of 4,5-dimethyl-3,4-bis(4-propan-2-ylpiperidin-1-yl)hexan-2-one (CID 70617722) is 4,5-dimethyl-3,4-bis(4-propan-2-ylpiperidin-1-yl)hexan-2-one.
What is the SMILES notation for 4,5-dimethyl-3,4-bis(4-propan-2-ylpiperidin-1-yl)hexan-2-one?
The canonical SMILES for 4,5-dimethyl-3,4-bis(4-propan-2-ylpiperidin-1-yl)hexan-2-one is CC(=O)C(N1CCC(C(C)C)CC1)C(C)(C(C)C)N1CCC(C(C)C)CC1.
What is the InChIKey of 4,5-dimethyl-3,4-bis(4-propan-2-ylpiperidin-1-yl)hexan-2-one?
The InChIKey is BWTFGCJOHHGXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46N2O/c1-17(2)21-9-13-25(14-10-21)23(20(7)27)24(8,19(5)6)26-15-11-22(12-16-26)18(3)4/h17-19,21-23H,9-16H2,1-8H3.
What are the key properties of 4,5-dimethyl-3,4-bis(4-propan-2-ylpiperidin-1-yl)hexan-2-one?
4,5-dimethyl-3,4-bis(4-propan-2-ylpiperidin-1-yl)hexan-2-one has a molecular weight of 378.65 g/mol, XLogP of 5.09, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-3,4-bis(4-propan-2-ylpiperidin-1-yl)hexan-2-one is sourced from PubChem (CID 70617722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).