3,3-dimethylbutanoic acid;2,2-dimethyl-3-[[1-(3-methylbutanoyl)piperidin-4-yl]amino]propanenitrile;3,3-dimethyl-1-[4-(oxan-4-ylmethyl)piperazin-1-yl]butan-1-one;3,3-dimethyl-1-[4-(piperazine-1-carbonyl)piperidin-1-yl]butan-1-one;1-[4-[(3R)-3-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one;1-[4-[(3S)-3-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one;3-methyl-1-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]butan-1-one

C101H187N15O15 — CID 159286062

IUPAC3,3-dimethylbutanoic acid;2,2-dimethyl-3-[[1-(3-methylbutanoyl)piperidin-4-yl]amino]propanenitrile;3,3-dimethyl-1-[4-(oxan-4-ylmethyl)piperazin-1-yl]butan-1-one;3,3-dimethyl-1-[4-(piperazine-1-carbonyl)piperidin-1-yl]butan-1-one;1-[4-[(3R)-3-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one;1-[4-[(3S)-3-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one;3-methyl-1-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]butan-1-one
SMILESCC(C)(C)CC(=O)N1CCC(C(=O)N2CCNCC2)CC1.CC(C)(C)CC(=O)N1CCC(N2CCOC[C@@H]2CO)CC1.CC(C)(C)CC(=O)N1CCC(N2CCOC[C@H]2CO)CC1.CC(C)(C)CC(=O)N1CCN(CC2CCOCC2)CC1.CC(C)(C)CC(=O)O.CC(C)CC(=O)N1CCC(C(=O)N2CCN(C)CC2)CC1.CC(C)CC(=O)N1CCC(NCC(C)(C)C#N)CC1
InChIInChI=1S/2C16H29N3O2.2C16H30N2O3.C16H30N2O2.C15H27N3O.C6H12O2/c1-16(2,3)12-14(20)18-8-4-13(5-9-18)15(21)19-10-6-17-7-11-19;1-13(2)12-15(20)18-6-4-14(5-7-18)16(21)19-10-8-17(3)9-11-19;2*1-16(2,3)10-15(20)17-6-4-13(5-7-17)18-8-9-21-12-14(18)11-19;1-16(2,3)12-15(19)18-8-6-17(7-9-18)13-14-4-10-20-11-5-14;1-12(2)9-14(19)18-7-5-13(6-8-18)17-11-15(3,4)10-16;1-6(2,3)4-5(7)8/h13,17H,4-12H2,1-3H3;13-14H,4-12H2,1-3H3;2*13-14,19H,4-12H2,1-3H3;14H,4-13H2,1-3H3;12-13,17H,5-9,11H2,1-4H3;4H2,1-3H3,(H,7,8)/t;;2*14-;;;/m..10.../s1
InChIKeyKZNFQGXPRGBQRW-FIRRGMLNSA-N
MW1851.70 g/mol
LogP10.01
Rot. Bonds20

About 3,3-dimethylbutanoic acid;2,2-dimethyl-3-[[1-(3-methylbutanoyl)piperidin-4-yl]amino]propanenitrile;3,3-dimethyl-1-[4-(oxan-4-ylmethyl)piperazin-1-yl]butan-1-one;3,3-dimethyl-1-[4-(piperazine-1-carbonyl)piperidin-1-yl]butan-1-one;1-[4-[(3R)-3-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one;1-[4-[(3S)-3-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one;3-methyl-1-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]butan-1-one

3,3-dimethylbutanoic acid;2,2-dimethyl-3-[[1-(3-methylbutanoyl)piperidin-4-yl]amino]propanenitrile;3,3-dimethyl-1-[4-(oxan-4-ylmethyl)piperazin-1-yl]butan-1-one;3,3-dimethyl-1-[4-(piperazine-1-carbonyl)piperidin-1-yl]butan-1-one;1-[4-[(3R)-3-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one;1-[4-[(3S)-3-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one;3-methyl-1-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]butan-1-one (PubChem CID 159286062) has the molecular formula C101H187N15O15 and a molecular weight of 1851.70 g/mol. Its IUPAC name is 3,3-dimethylbutanoic acid;2,2-dimethyl-3-[[1-(3-methylbutanoyl)piperidin-4-yl]amino]propanenitrile;3,3-dimethyl-1-[4-(oxan-4-ylmethyl)piperazin-1-yl]butan-1-one;3,3-dimethyl-1-[4-(piperazine-1-carbonyl)piperidin-1-yl]butan-1-one;1-[4-[(3R)-3-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one;1-[4-[(3S)-3-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one;3-methyl-1-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name3,3-dimethylbutanoic acid;2,2-dimethyl-3-[[1-(3-methylbutanoyl)piperidin-4-yl]amino]propanenitrile;3,3-dimethyl-1-[4-(oxan-4-ylmethyl)piperazin-1-yl]butan-1-one;3,3-dimethyl-1-[4-(piperazine-1-carbonyl)piperidin-1-yl]butan-1-one;1-[4-[(3R)-3-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one;1-[4-[(3S)-3-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one;3-methyl-1-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]butan-1-one
PubChem CID159286062
Molecular FormulaC101H187N15O15
Molecular Weight1851.70 g/mol
Exact Mass1850.43
IUPAC Name3,3-dimethylbutanoic acid;2,2-dimethyl-3-[[1-(3-methylbutanoyl)piperidin-4-yl]amino]propanenitrile;3,3-dimethyl-1-[4-(oxan-4-ylmethyl)piperazin-1-yl]butan-1-one;3,3-dimethyl-1-[4-(piperazine-1-carbonyl)piperidin-1-yl]butan-1-one;1-[4-[(3R)-3-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one;1-[4-[(3S)-3-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one;3-methyl-1-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]butan-1-one
SMILESCC(C)(C)CC(=O)N1CCC(C(=O)N2CCNCC2)CC1.CC(C)(C)CC(=O)N1CCC(N2CCOC[C@@H]2CO)CC1.CC(C)(C)CC(=O)N1CCC(N2CCOC[C@H]2CO)CC1.CC(C)(C)CC(=O)N1CCN(CC2CCOCC2)CC1.CC(C)(C)CC(=O)O.CC(C)CC(=O)N1CCC(C(=O)N2CCN(C)CC2)CC1.CC(C)CC(=O)N1CCC(NCC(C)(C)C#N)CC1
InChIInChI=1S/2C16H29N3O2.2C16H30N2O3.C16H30N2O2.C15H27N3O.C6H12O2/c1-16(2,3)12-14(20)18-8-4-13(5-9-18)15(21)19-10-6-17-7-11-19;1-13(2)12-15(20)18-6-4-14(5-7-18)16(21)19-10-8-17(3)9-11-19;2*1-16(2,3)10-15(20)17-6-4-13(5-7-17)18-8-9-21-12-14(18)11-19;1-16(2,3)12-15(19)18-8-6-17(7-9-18)13-14-4-10-20-11-5-14;1-12(2)9-14(19)18-7-5-13(6-8-18)17-11-15(3,4)10-16;1-6(2,3)4-5(7)8/h13,17H,4-12H2,1-3H3;13-14H,4-12H2,1-3H3;2*13-14,19H,4-12H2,1-3H3;14H,4-13H2,1-3H3;12-13,17H,5-9,11H2,1-4H3;4H2,1-3H3,(H,7,8)/t;;2*14-;;;/m..10.../s1
InChIKeyKZNFQGXPRGBQRW-FIRRGMLNSA-N
XLogP10.01
TPSA328.74 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds20
Heavy Atoms131
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001851.70
LogP ≤ 510.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Analyze 3,3-dimethylbutanoic acid;2,2-dimethyl-3-[[1-(3-methylbutanoyl)piperidin-4-yl]amino]propanenitrile;3,3-dimethyl-1-[4-(oxan-4-ylmethyl)piperazin-1-yl]butan-1-one;3,3-dimethyl-1-[4-(piperazine-1-carbonyl)piperidin-1-yl]butan-1-one;1-[4-[(3R)-3-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one;1-[4-[(3S)-3-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one;3-methyl-1-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]butan-1-one 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 3,3-dimethylbutanoic acid;2,2-dimethyl-3-[[1-(3-methylbutanoyl)piperidin-4-yl]amino]propanenitrile;3,3-dimethyl-1-[4-(oxan-4-ylmethyl)piperazin-1-yl]butan-1-one;3,3-dimethyl-1-[4-(piperazine-1-carbonyl)piperidin-1-yl]butan-1-one;1-[4-[(3R)-3-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one;1-[4-[(3S)-3-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one;3-methyl-1-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]butan-1-one?
The IUPAC name of 3,3-dimethylbutanoic acid;2,2-dimethyl-3-[[1-(3-methylbutanoyl)piperidin-4-yl]amino]propanenitrile;3,3-dimethyl-1-[4-(oxan-4-ylmethyl)piperazin-1-yl]butan-1-one;3,3-dimethyl-1-[4-(piperazine-1-carbonyl)piperidin-1-yl]butan-1-one;1-[4-[(3R)-3-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one;1-[4-[(3S)-3-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one;3-methyl-1-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]butan-1-one (CID 159286062) is 3,3-dimethylbutanoic acid;2,2-dimethyl-3-[[1-(3-methylbutanoyl)piperidin-4-yl]amino]propanenitrile;3,3-dimethyl-1-[4-(oxan-4-ylmethyl)piperazin-1-yl]butan-1-one;3,3-dimethyl-1-[4-(piperazine-1-carbonyl)piperidin-1-yl]butan-1-one;1-[4-[(3R)-3-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one;1-[4-[(3S)-3-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one;3-methyl-1-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for 3,3-dimethylbutanoic acid;2,2-dimethyl-3-[[1-(3-methylbutanoyl)piperidin-4-yl]amino]propanenitrile;3,3-dimethyl-1-[4-(oxan-4-ylmethyl)piperazin-1-yl]butan-1-one;3,3-dimethyl-1-[4-(piperazine-1-carbonyl)piperidin-1-yl]butan-1-one;1-[4-[(3R)-3-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one;1-[4-[(3S)-3-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one;3-methyl-1-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]butan-1-one?
The canonical SMILES for 3,3-dimethylbutanoic acid;2,2-dimethyl-3-[[1-(3-methylbutanoyl)piperidin-4-yl]amino]propanenitrile;3,3-dimethyl-1-[4-(oxan-4-ylmethyl)piperazin-1-yl]butan-1-one;3,3-dimethyl-1-[4-(piperazine-1-carbonyl)piperidin-1-yl]butan-1-one;1-[4-[(3R)-3-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one;1-[4-[(3S)-3-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one;3-methyl-1-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]butan-1-one is CC(C)(C)CC(=O)N1CCC(C(=O)N2CCNCC2)CC1.CC(C)(C)CC(=O)N1CCC(N2CCOC[C@@H]2CO)CC1.CC(C)(C)CC(=O)N1CCC(N2CCOC[C@H]2CO)CC1.CC(C)(C)CC(=O)N1CCN(CC2CCOCC2)CC1.CC(C)(C)CC(=O)O.CC(C)CC(=O)N1CCC(C(=O)N2CCN(C)CC2)CC1.CC(C)CC(=O)N1CCC(NCC(C)(C)C#N)CC1.
What is the InChIKey of 3,3-dimethylbutanoic acid;2,2-dimethyl-3-[[1-(3-methylbutanoyl)piperidin-4-yl]amino]propanenitrile;3,3-dimethyl-1-[4-(oxan-4-ylmethyl)piperazin-1-yl]butan-1-one;3,3-dimethyl-1-[4-(piperazine-1-carbonyl)piperidin-1-yl]butan-1-one;1-[4-[(3R)-3-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one;1-[4-[(3S)-3-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one;3-methyl-1-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]butan-1-one?
The InChIKey is KZNFQGXPRGBQRW-FIRRGMLNSA-N. The full InChI is InChI=1S/2C16H29N3O2.2C16H30N2O3.C16H30N2O2.C15H27N3O.C6H12O2/c1-16(2,3)12-14(20)18-8-4-13(5-9-18)15(21)19-10-6-17-7-11-19;1-13(2)12-15(20)18-6-4-14(5-7-18)16(21)19-10-8-17(3)9-11-19;2*1-16(2,3)10-15(20)17-6-4-13(5-7-17)18-8-9-21-12-14(18)11-19;1-16(2,3)12-15(19)18-8-6-17(7-9-18)13-14-4-10-20-11-5-14;1-12(2)9-14(19)18-7-5-13(6-8-18)17-11-15(3,4)10-16;1-6(2,3)4-5(7)8/h13,17H,4-12H2,1-3H3;13-14H,4-12H2,1-3H3;2*13-14,19H,4-12H2,1-3H3;14H,4-13H2,1-3H3;12-13,17H,5-9,11H2,1-4H3;4H2,1-3H3,(H,7,8)/t;;2*14-;;;/m..10.../s1.
What are the key properties of 3,3-dimethylbutanoic acid;2,2-dimethyl-3-[[1-(3-methylbutanoyl)piperidin-4-yl]amino]propanenitrile;3,3-dimethyl-1-[4-(oxan-4-ylmethyl)piperazin-1-yl]butan-1-one;3,3-dimethyl-1-[4-(piperazine-1-carbonyl)piperidin-1-yl]butan-1-one;1-[4-[(3R)-3-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one;1-[4-[(3S)-3-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one;3-methyl-1-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]butan-1-one?
3,3-dimethylbutanoic acid;2,2-dimethyl-3-[[1-(3-methylbutanoyl)piperidin-4-yl]amino]propanenitrile;3,3-dimethyl-1-[4-(oxan-4-ylmethyl)piperazin-1-yl]butan-1-one;3,3-dimethyl-1-[4-(piperazine-1-carbonyl)piperidin-1-yl]butan-1-one;1-[4-[(3R)-3-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one;1-[4-[(3S)-3-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one;3-methyl-1-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]butan-1-one has a molecular weight of 1851.70 g/mol, XLogP of 10.01, 20 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutanoic acid;2,2-dimethyl-3-[[1-(3-methylbutanoyl)piperidin-4-yl]amino]propanenitrile;3,3-dimethyl-1-[4-(oxan-4-ylmethyl)piperazin-1-yl]butan-1-one;3,3-dimethyl-1-[4-(piperazine-1-carbonyl)piperidin-1-yl]butan-1-one;1-[4-[(3R)-3-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one;1-[4-[(3S)-3-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one;3-methyl-1-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 159286062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).