2-[(3R)-4-[[1-(3,3-dimethylbutanoyl)piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-N,N-dimethylacetamide;3,3-dimethyl-1-[4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]piperidin-1-yl]butan-1-one

C42H78N8O5 — CID 158557014

IUPAC2-[(3R)-4-[[1-(3,3-dimethylbutanoyl)piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-N,N-dimethylacetamide;3,3-dimethyl-1-[4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]piperidin-1-yl]butan-1-one
SMILESCC(C)(C)CC(=O)N1CCC(N2CCN(CC(=O)N3CCOCC3)CC2)CC1.C[C@@H]1CN(CC(=O)N(C)C)CCN1CC1CCN(C(=O)CC(C)(C)C)CC1
InChIInChI=1S/C21H38N4O3.C21H40N4O2/c1-21(2,3)16-19(26)24-6-4-18(5-7-24)23-10-8-22(9-11-23)17-20(27)25-12-14-28-15-13-25;1-17-14-23(16-20(27)22(5)6)11-12-25(17)15-18-7-9-24(10-8-18)19(26)13-21(2,3)4/h18H,4-17H2,1-3H3;17-18H,7-16H2,1-6H3/t;17-/m.1/s1
InChIKeyHQKNBFIBUSKSOO-HRWXGAKPSA-N
MW775.14 g/mol
LogP2.65
Rot. Bonds9

About 2-[(3R)-4-[[1-(3,3-dimethylbutanoyl)piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-N,N-dimethylacetamide;3,3-dimethyl-1-[4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]piperidin-1-yl]butan-1-one

2-[(3R)-4-[[1-(3,3-dimethylbutanoyl)piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-N,N-dimethylacetamide;3,3-dimethyl-1-[4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]piperidin-1-yl]butan-1-one (PubChem CID 158557014) has the molecular formula C42H78N8O5 and a molecular weight of 775.14 g/mol. Its IUPAC name is 2-[(3R)-4-[[1-(3,3-dimethylbutanoyl)piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-N,N-dimethylacetamide;3,3-dimethyl-1-[4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name2-[(3R)-4-[[1-(3,3-dimethylbutanoyl)piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-N,N-dimethylacetamide;3,3-dimethyl-1-[4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]piperidin-1-yl]butan-1-one
PubChem CID158557014
Molecular FormulaC42H78N8O5
Molecular Weight775.14 g/mol
Exact Mass774.61
IUPAC Name2-[(3R)-4-[[1-(3,3-dimethylbutanoyl)piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-N,N-dimethylacetamide;3,3-dimethyl-1-[4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]piperidin-1-yl]butan-1-one
SMILESCC(C)(C)CC(=O)N1CCC(N2CCN(CC(=O)N3CCOCC3)CC2)CC1.C[C@@H]1CN(CC(=O)N(C)C)CCN1CC1CCN(C(=O)CC(C)(C)C)CC1
InChIInChI=1S/C21H38N4O3.C21H40N4O2/c1-21(2,3)16-19(26)24-6-4-18(5-7-24)23-10-8-22(9-11-23)17-20(27)25-12-14-28-15-13-25;1-17-14-23(16-20(27)22(5)6)11-12-25(17)15-18-7-9-24(10-8-18)19(26)13-21(2,3)4/h18H,4-17H2,1-3H3;17-18H,7-16H2,1-6H3/t;17-/m.1/s1
InChIKeyHQKNBFIBUSKSOO-HRWXGAKPSA-N
XLogP2.65
TPSA103.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500775.14
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[(3R)-4-[[1-(3,3-dimethylbutanoyl)piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-N,N-dimethylacetamide;3,3-dimethyl-1-[4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]piperidin-1-yl]butan-1-one with MolForge

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Launch Full Analysis

Related Compounds

4-Methyl-1-(1-methylpiperidin-4-yl)piperazin-2-one;4-(1-methylpiperidin-4-yl)morpholin-3-one;1-(1-methylpiperidin-4-yl)piperidin-2-one
CID 91351954
3,3-Dimethyl-1-[4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]piperidin-1-yl]butan-1-one
CID 140912228
4-[4-[(2S)-1,3-dimorpholin-4-yl-1-oxopropan-2-yl]piperazine-1-carbonyl]-1-(oxan-4-ylmethyl)piperidine-4-carbonitrile
CID 156856623
N-[1-[4-cyano-1-(oxan-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]-2-morpholin-4-yl-N-(2-morpholin-4-ylethyl)acetamide
CID 156856703
4-[4-[(2S)-3-morpholin-4-yl-1-oxo-1-piperidin-1-ylpropan-2-yl]piperazine-1-carbonyl]-1-(oxan-4-ylmethyl)piperidine-4-carbonitrile
CID 156856758
2,2-dimethyl-4-propan-2-ylmorpholine;(2R)-1,2-dimethyl-4-propan-2-ylpiperazine;(2S)-1,2-dimethyl-4-propan-2-ylpiperazine;bis(2,2-dimethyl-1-propan-2-ylpiperidine);methane;(2R)-2-methyl-4-propan-2-ylmorpholine;(2S)-2-methyl-4-propan-2-ylmorpholine;(3S)-3-methyl-1-propan-2-ylpiperidine;(3R)-3-methyl-1-propan-2-ylpiperidine;1,2,2-trimethyl-4-propan-2-ylpiperazine;2,2,4-trimethyl-1-propan-2-ylpiperazine;1,5,5-trimethyl-4-propan-2-ylpiperazin-2-one
CID 157247075
(2R)-1,2-dimethyl-4-propan-2-ylpiperazine;(2S)-1,2-dimethyl-4-propan-2-ylpiperazine;bis(2,2-dimethyl-1-propan-2-ylpiperidine);methane;(2R)-2-methyl-4-propan-2-ylmorpholine;(2S)-2-methyl-4-propan-2-ylmorpholine;(3S)-3-methyl-1-propan-2-ylpiperidine;(3R)-3-methyl-1-propan-2-ylpiperidine;2,2,4-trimethyl-1-propan-2-ylpiperazine;1,3,3-trimethyl-4-propan-2-ylpiperazin-2-one;1,5,5-trimethyl-4-propan-2-ylpiperazin-2-one
CID 157462722
2-[(3R)-4-[[1-(3,3-dimethylbutanoyl)piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-N,N-dimethylacetamide;3,3-dimethyl-1-[4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]piperidin-1-yl]butan-1-one;1-[4-[(2R)-2-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one;1-[4-[(2S)-2-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one;1-[4-[3-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-3-methylbutan-1-one
CID 158824091
3-Tert-butyl-1,4-dimethylpiperazin-2-one;1-tert-butyl-4-ethylpiperazine;1-tert-butyl-4-methylpiperazine;4-tert-butylmorpholine;1-tert-butyl-4-propan-2-ylpiperazine;2,2-dimethyl-1-morpholin-4-ylpropan-1-one
CID 159255361
2-[(3R)-4-[[1-(3,3-dimethylbutanoyl)piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-N,N-dimethylacetamide;3,3-dimethyl-1-[4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]piperidin-1-yl]butan-1-one;2-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]piperidin-1-yl]-N,N-dimethylacetamide;1-[4-[(2R)-2-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one;1-[4-[(2S)-2-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one;1-[4-[3-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-3-methylbutan-1-one
CID 159341551
1-tert-butyl-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;N-[3-[2-(4-tert-butylpiperazin-1-yl)ethoxy]propyl]-2-methylpropan-2-amine;N-[2-(4-tert-butylpiperazin-1-yl)ethyl]-2-methylpropan-2-amine;4,4-dimethyl-1-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]pentan-1-one;N-(2,2-dimethylpropyl)-2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]acetamide;2-methyl-N-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]ethyl]propan-2-amine;2-methyl-N-[3-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]propyl]propan-2-amine;2-methyl-N-[[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]methyl]propan-2-amine
CID 159363779
2,2-dimethyl-4-propan-2-ylmorpholine;3,3-dimethyl-4-propan-2-ylmorpholine;(2R)-1,2-dimethyl-4-propan-2-ylpiperazine;(2S)-1,2-dimethyl-4-propan-2-ylpiperazine;2,2-dimethyl-1-propan-2-ylpiperidine;3,3-dimethyl-1-propan-2-ylpiperidine;(2R)-2-methyl-4-propan-2-ylmorpholine;(2S)-2-methyl-4-propan-2-ylmorpholine;(3S)-3-methyl-1-propan-2-ylpiperidine;(3R)-3-methyl-1-propan-2-ylpiperidine;1,2,2-trimethyl-4-propan-2-ylpiperazine;2,2,4-trimethyl-1-propan-2-ylpiperazine;1,3,3-trimethyl-4-propan-2-ylpiperazin-2-one;1,5,5-trimethyl-4-propan-2-ylpiperazin-2-one
CID 159558479

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-4-[[1-(3,3-dimethylbutanoyl)piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-N,N-dimethylacetamide;3,3-dimethyl-1-[4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]piperidin-1-yl]butan-1-one?
The IUPAC name of 2-[(3R)-4-[[1-(3,3-dimethylbutanoyl)piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-N,N-dimethylacetamide;3,3-dimethyl-1-[4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]piperidin-1-yl]butan-1-one (CID 158557014) is 2-[(3R)-4-[[1-(3,3-dimethylbutanoyl)piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-N,N-dimethylacetamide;3,3-dimethyl-1-[4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 2-[(3R)-4-[[1-(3,3-dimethylbutanoyl)piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-N,N-dimethylacetamide;3,3-dimethyl-1-[4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]piperidin-1-yl]butan-1-one?
The canonical SMILES for 2-[(3R)-4-[[1-(3,3-dimethylbutanoyl)piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-N,N-dimethylacetamide;3,3-dimethyl-1-[4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]piperidin-1-yl]butan-1-one is CC(C)(C)CC(=O)N1CCC(N2CCN(CC(=O)N3CCOCC3)CC2)CC1.C[C@@H]1CN(CC(=O)N(C)C)CCN1CC1CCN(C(=O)CC(C)(C)C)CC1.
What is the InChIKey of 2-[(3R)-4-[[1-(3,3-dimethylbutanoyl)piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-N,N-dimethylacetamide;3,3-dimethyl-1-[4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]piperidin-1-yl]butan-1-one?
The InChIKey is HQKNBFIBUSKSOO-HRWXGAKPSA-N. The full InChI is InChI=1S/C21H38N4O3.C21H40N4O2/c1-21(2,3)16-19(26)24-6-4-18(5-7-24)23-10-8-22(9-11-23)17-20(27)25-12-14-28-15-13-25;1-17-14-23(16-20(27)22(5)6)11-12-25(17)15-18-7-9-24(10-8-18)19(26)13-21(2,3)4/h18H,4-17H2,1-3H3;17-18H,7-16H2,1-6H3/t;17-/m.1/s1.
What are the key properties of 2-[(3R)-4-[[1-(3,3-dimethylbutanoyl)piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-N,N-dimethylacetamide;3,3-dimethyl-1-[4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]piperidin-1-yl]butan-1-one?
2-[(3R)-4-[[1-(3,3-dimethylbutanoyl)piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-N,N-dimethylacetamide;3,3-dimethyl-1-[4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]piperidin-1-yl]butan-1-one has a molecular weight of 775.14 g/mol, XLogP of 2.65, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-4-[[1-(3,3-dimethylbutanoyl)piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-N,N-dimethylacetamide;3,3-dimethyl-1-[4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 158557014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).