1-[1-(1-tert-butylpiperidine-4-carbonyl)piperidin-4-yl]-3,3-dimethylbutan-2-one

C21H38N2O2 — CID 170668413

IUPAC1-[1-(1-tert-butylpiperidine-4-carbonyl)piperidin-4-yl]-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)CC1CCN(C(=O)C2CCN(C(C)(C)C)CC2)CC1
InChIInChI=1S/C21H38N2O2/c1-20(2,3)18(24)15-16-7-11-22(12-8-16)19(25)17-9-13-23(14-10-17)21(4,5)6/h16-17H,7-15H2,1-6H3
InChIKeyVNRYNMPCRZDUMF-UHFFFAOYSA-N
MW350.55 g/mol
LogP3.74
Rot. Bonds3

About 1-[1-(1-tert-butylpiperidine-4-carbonyl)piperidin-4-yl]-3,3-dimethylbutan-2-one

1-[1-(1-tert-butylpiperidine-4-carbonyl)piperidin-4-yl]-3,3-dimethylbutan-2-one (PubChem CID 170668413) has the molecular formula C21H38N2O2 and a molecular weight of 350.55 g/mol. Its IUPAC name is 1-[1-(1-tert-butylpiperidine-4-carbonyl)piperidin-4-yl]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[1-(1-tert-butylpiperidine-4-carbonyl)piperidin-4-yl]-3,3-dimethylbutan-2-one
PubChem CID170668413
Molecular FormulaC21H38N2O2
Molecular Weight350.55 g/mol
Exact Mass350.29
IUPAC Name1-[1-(1-tert-butylpiperidine-4-carbonyl)piperidin-4-yl]-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)CC1CCN(C(=O)C2CCN(C(C)(C)C)CC2)CC1
InChIInChI=1S/C21H38N2O2/c1-20(2,3)18(24)15-16-7-11-22(12-8-16)19(25)17-9-13-23(14-10-17)21(4,5)6/h16-17H,7-15H2,1-6H3
InChIKeyVNRYNMPCRZDUMF-UHFFFAOYSA-N
XLogP3.74
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.55
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(4-tert-butylcyclohexanecarbonyl)pyrrolidin-3-yl]-3,3-dimethylbutan-2-one
CID 170668540
(1-tert-butylpiperidin-4-yl)-morpholin-4-ylmethanone
CID 21061611
1-[1-[(1-tert-butylpiperidin-4-yl)methyl]piperidin-4-yl]-2,2-dimethylpropan-1-one
CID 168727141
1-[4-[[4-(1-tert-butylpiperidine-4-carbonyl)piperazin-1-yl]methyl]phenyl]-2,2-dimethylpropan-1-one
CID 170668393
1-(1-tert-butylpiperidin-4-yl)hexan-2-one
CID 148889148
[4-[(tert-butylamino)methyl]piperidin-1-yl]-cyclopropylmethanone
CID 134166280
cyclopropyl-[4-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 121200495
(1-tert-butylpiperidin-4-yl)-[(3S)-4-(2,2-dimethylpropyl)-3-methylpiperazin-1-yl]methanone
CID 171429799
2-[1-(cycloheptanecarbonyl)piperidin-4-yl]acetic acid
CID 79614731
cyclopropyl-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 80552531
1-[1-(cyclobutanecarbonyl)piperidin-4-yl]-3-methylbutan-2-one
CID 155710662
3,3-dimethyl-1-[4-(2-oxopropyl)cyclohexyl]butan-2-one
CID 21340947

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-tert-butylpiperidine-4-carbonyl)piperidin-4-yl]-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[1-(1-tert-butylpiperidine-4-carbonyl)piperidin-4-yl]-3,3-dimethylbutan-2-one (CID 170668413) is 1-[1-(1-tert-butylpiperidine-4-carbonyl)piperidin-4-yl]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[1-(1-tert-butylpiperidine-4-carbonyl)piperidin-4-yl]-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[1-(1-tert-butylpiperidine-4-carbonyl)piperidin-4-yl]-3,3-dimethylbutan-2-one is CC(C)(C)C(=O)CC1CCN(C(=O)C2CCN(C(C)(C)C)CC2)CC1.
What is the InChIKey of 1-[1-(1-tert-butylpiperidine-4-carbonyl)piperidin-4-yl]-3,3-dimethylbutan-2-one?
The InChIKey is VNRYNMPCRZDUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N2O2/c1-20(2,3)18(24)15-16-7-11-22(12-8-16)19(25)17-9-13-23(14-10-17)21(4,5)6/h16-17H,7-15H2,1-6H3.
What are the key properties of 1-[1-(1-tert-butylpiperidine-4-carbonyl)piperidin-4-yl]-3,3-dimethylbutan-2-one?
1-[1-(1-tert-butylpiperidine-4-carbonyl)piperidin-4-yl]-3,3-dimethylbutan-2-one has a molecular weight of 350.55 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-tert-butylpiperidine-4-carbonyl)piperidin-4-yl]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 170668413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).