3-methyl-1-[4-[[4-(3-methyl-2-oxobutyl)piperazin-1-yl]methyl]piperidin-1-yl]pentan-2-one

C21H39N3O2 — CID 176575579

IUPAC3-methyl-1-[4-[[4-(3-methyl-2-oxobutyl)piperazin-1-yl]methyl]piperidin-1-yl]pentan-2-one
SMILESCCC(C)C(=O)CN1CCC(CN2CCN(CC(=O)C(C)C)CC2)CC1
InChIInChI=1S/C21H39N3O2/c1-5-18(4)21(26)16-22-8-6-19(7-9-22)14-23-10-12-24(13-11-23)15-20(25)17(2)3/h17-19H,5-16H2,1-4H3
InChIKeyDIQOJORBOCJUBT-UHFFFAOYSA-N
MW365.56 g/mol
LogP2.16
Rot. Bonds9

About 3-methyl-1-[4-[[4-(3-methyl-2-oxobutyl)piperazin-1-yl]methyl]piperidin-1-yl]pentan-2-one

3-methyl-1-[4-[[4-(3-methyl-2-oxobutyl)piperazin-1-yl]methyl]piperidin-1-yl]pentan-2-one (PubChem CID 176575579) has the molecular formula C21H39N3O2 and a molecular weight of 365.56 g/mol. Its IUPAC name is 3-methyl-1-[4-[[4-(3-methyl-2-oxobutyl)piperazin-1-yl]methyl]piperidin-1-yl]pentan-2-one.

Molecular Properties

Compound Name3-methyl-1-[4-[[4-(3-methyl-2-oxobutyl)piperazin-1-yl]methyl]piperidin-1-yl]pentan-2-one
PubChem CID176575579
Molecular FormulaC21H39N3O2
Molecular Weight365.56 g/mol
Exact Mass365.30
IUPAC Name3-methyl-1-[4-[[4-(3-methyl-2-oxobutyl)piperazin-1-yl]methyl]piperidin-1-yl]pentan-2-one
SMILESCCC(C)C(=O)CN1CCC(CN2CCN(CC(=O)C(C)C)CC2)CC1
InChIInChI=1S/C21H39N3O2/c1-5-18(4)21(26)16-22-8-6-19(7-9-22)14-23-10-12-24(13-11-23)15-20(25)17(2)3/h17-19H,5-16H2,1-4H3
InChIKeyDIQOJORBOCJUBT-UHFFFAOYSA-N
XLogP2.16
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.56
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-methyl-1-[4-[[4-(3-methyl-2-oxobutyl)piperazin-1-yl]methyl]piperidin-1-yl]pentan-2-one with MolForge

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Related Compounds

3-methyl-1-[4-[[1-(oxomethyl)piperidin-4-yl]methyl]piperazin-1-yl]butan-2-one;yttrium
CID 176578268
1-[4-[[1-[3-(ethylamino)propyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-methylbutan-2-one
CID 176576642
3-methyl-1-[4-[[1-[3-(propan-2-ylamino)propyl]piperidin-4-yl]methyl]piperazin-1-yl]butan-2-one
CID 177119154
4-[[4-(3-methyl-2-oxobutyl)piperazin-1-yl]methyl]-1-propan-2-ylpiperidin-2-one
CID 177119210
3-methyl-1-(4-methylpiperidin-1-yl)butan-2-one
CID 23588199
1-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]butan-2-one
CID 176575948
3-methyl-1-[4-(2-piperidin-4-ylethyl)piperidin-1-yl]butan-2-one
CID 172604820
1-(3-aminopyrrolidin-1-yl)-3-methylbutan-2-one
CID 79395094
3-methyl-1-[4-[[4-(6-propan-2-yloxypyridazin-4-yl)piperazin-1-yl]methyl]piperidin-1-yl]butan-2-one
CID 176580799
ethane;1-[4-[(4-ethylpiperidin-1-yl)methyl]piperidin-1-yl]propan-2-one
CID 178000200
N-[[1-(3-methyl-2-oxobutyl)piperidin-4-yl]methylsulfonyl]propanamide
CID 167520484
N-ethyl-5-[1-(3-methyl-2-oxobutyl)piperidin-4-yl]pentanamide
CID 164535755

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-[[4-(3-methyl-2-oxobutyl)piperazin-1-yl]methyl]piperidin-1-yl]pentan-2-one?
The IUPAC name of 3-methyl-1-[4-[[4-(3-methyl-2-oxobutyl)piperazin-1-yl]methyl]piperidin-1-yl]pentan-2-one (CID 176575579) is 3-methyl-1-[4-[[4-(3-methyl-2-oxobutyl)piperazin-1-yl]methyl]piperidin-1-yl]pentan-2-one.
What is the SMILES notation for 3-methyl-1-[4-[[4-(3-methyl-2-oxobutyl)piperazin-1-yl]methyl]piperidin-1-yl]pentan-2-one?
The canonical SMILES for 3-methyl-1-[4-[[4-(3-methyl-2-oxobutyl)piperazin-1-yl]methyl]piperidin-1-yl]pentan-2-one is CCC(C)C(=O)CN1CCC(CN2CCN(CC(=O)C(C)C)CC2)CC1.
What is the InChIKey of 3-methyl-1-[4-[[4-(3-methyl-2-oxobutyl)piperazin-1-yl]methyl]piperidin-1-yl]pentan-2-one?
The InChIKey is DIQOJORBOCJUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N3O2/c1-5-18(4)21(26)16-22-8-6-19(7-9-22)14-23-10-12-24(13-11-23)15-20(25)17(2)3/h17-19H,5-16H2,1-4H3.
What are the key properties of 3-methyl-1-[4-[[4-(3-methyl-2-oxobutyl)piperazin-1-yl]methyl]piperidin-1-yl]pentan-2-one?
3-methyl-1-[4-[[4-(3-methyl-2-oxobutyl)piperazin-1-yl]methyl]piperidin-1-yl]pentan-2-one has a molecular weight of 365.56 g/mol, XLogP of 2.16, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-[[4-(3-methyl-2-oxobutyl)piperazin-1-yl]methyl]piperidin-1-yl]pentan-2-one is sourced from PubChem (CID 176575579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).