1-tert-butyl-4-(1-methylpiperidin-4-yl)piperazine;1-tert-butyl-4-(1-piperidin-1-ylethyl)piperidine;3-tert-butyl-8-pyrrolidin-1-yl-3-azabicyclo[3.2.1]octane

C45H89N7 — CID 158897788

IUPAC1-tert-butyl-4-(1-methylpiperidin-4-yl)piperazine;1-tert-butyl-4-(1-piperidin-1-ylethyl)piperidine;3-tert-butyl-8-pyrrolidin-1-yl-3-azabicyclo[3.2.1]octane
SMILESCC(C)(C)N1CC2CCC(C1)C2N1CCCC1.CC(C1CCN(C(C)(C)C)CC1)N1CCCCC1.CN1CCC(N2CCN(C(C)(C)C)CC2)CC1
InChIInChI=1S/C16H32N2.C15H28N2.C14H29N3/c1-14(17-10-6-5-7-11-17)15-8-12-18(13-9-15)16(2,3)4;1-15(2,3)17-10-12-6-7-13(11-17)14(12)16-8-4-5-9-16;1-14(2,3)17-11-9-16(10-12-17)13-5-7-15(4)8-6-13/h14-15H,5-13H2,1-4H3;12-14H,4-11H2,1-3H3;13H,5-12H2,1-4H3
InChIKeyJFBBBMRBSHBBCZ-UHFFFAOYSA-N
MW728.26 g/mol
LogP7.46
Rot. Bonds4

About 1-tert-butyl-4-(1-methylpiperidin-4-yl)piperazine;1-tert-butyl-4-(1-piperidin-1-ylethyl)piperidine;3-tert-butyl-8-pyrrolidin-1-yl-3-azabicyclo[3.2.1]octane

1-tert-butyl-4-(1-methylpiperidin-4-yl)piperazine;1-tert-butyl-4-(1-piperidin-1-ylethyl)piperidine;3-tert-butyl-8-pyrrolidin-1-yl-3-azabicyclo[3.2.1]octane (PubChem CID 158897788) has the molecular formula C45H89N7 and a molecular weight of 728.26 g/mol. Its IUPAC name is 1-tert-butyl-4-(1-methylpiperidin-4-yl)piperazine;1-tert-butyl-4-(1-piperidin-1-ylethyl)piperidine;3-tert-butyl-8-pyrrolidin-1-yl-3-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name1-tert-butyl-4-(1-methylpiperidin-4-yl)piperazine;1-tert-butyl-4-(1-piperidin-1-ylethyl)piperidine;3-tert-butyl-8-pyrrolidin-1-yl-3-azabicyclo[3.2.1]octane
PubChem CID158897788
Molecular FormulaC45H89N7
Molecular Weight728.26 g/mol
Exact Mass727.72
IUPAC Name1-tert-butyl-4-(1-methylpiperidin-4-yl)piperazine;1-tert-butyl-4-(1-piperidin-1-ylethyl)piperidine;3-tert-butyl-8-pyrrolidin-1-yl-3-azabicyclo[3.2.1]octane
SMILESCC(C)(C)N1CC2CCC(C1)C2N1CCCC1.CC(C1CCN(C(C)(C)C)CC1)N1CCCCC1.CN1CCC(N2CCN(C(C)(C)C)CC2)CC1
InChIInChI=1S/C16H32N2.C15H28N2.C14H29N3/c1-14(17-10-6-5-7-11-17)15-8-12-18(13-9-15)16(2,3)4;1-15(2,3)17-10-12-6-7-13(11-17)14(12)16-8-4-5-9-16;1-14(2,3)17-11-9-16(10-12-17)13-5-7-15(4)8-6-13/h14-15H,5-13H2,1-4H3;12-14H,4-11H2,1-3H3;13H,5-12H2,1-4H3
InChIKeyJFBBBMRBSHBBCZ-UHFFFAOYSA-N
XLogP7.46
TPSA22.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.26
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-tert-butyl-4-(1-methylpiperidin-4-yl)piperazine;1-tert-butyl-4-(1-piperidin-1-ylethyl)piperidine;3-tert-butyl-8-pyrrolidin-1-yl-3-azabicyclo[3.2.1]octane with MolForge

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Launch Full Analysis

Related Compounds

3-tert-butyl-3-azabicyclo[3.2.1]octane;1-tert-butyl-3,5-dimethylpiperazine;(3S,5R)-1-tert-butyl-3,5-dimethylpiperazine;1-tert-butyl-2,6-dimethylpiperidine;(2R,6S)-1-tert-butyl-2,6-dimethylpiperidine;bis(1-tert-butyl-4-ethylpiperazine);1-tert-butyl-4-methylpiperazine;bis(1-tert-butylpiperidine);1-tert-butyl-4-propan-2-ylpiperazine;1-tert-butylpyrrolidine;(2S,6R)-4-tert-butyl-1,2,6-trimethylpiperazine;4-tert-butyl-1,2,6-trimethylpiperazine;methane
CID 157953789
Ethane;2-propan-2-yl-2-azabicyclo[2.2.1]heptane;1-propan-2-ylazepane;1-propan-2-ylpiperazine;tris(1-propan-2-ylpiperidine)
CID 159638837
2-Methyl-1-propan-2-ylpiperidine;3-methyl-1-propan-2-ylpiperidine;3-propan-2-yl-3-azabicyclo[3.2.1]octane;8-propan-2-yl-8-azabicyclo[3.2.1]octane;1-propan-2-ylpiperidine
CID 164985879
2,5-Dimethyl-2,5-diazabicyclo[2.2.2]octane;3,8-di(propan-2-yl)-3,8-diazabicyclo[3.2.1]octane;1,4-di(propan-2-yl)piperazine;1,4-di(propan-2-yl)piperidine
CID 167671921
3-[1-[1-(1-Tert-butylpiperidin-4-yl)piperidin-4-yl]-2-methylpropan-2-yl]-8-pyrrolidin-1-yl-3-azabicyclo[3.2.1]octane
CID 169642632
3-Propan-2-yl-6-[(1-propan-2-ylpiperidin-4-yl)methyl]-3,6-diazabicyclo[3.1.1]heptane;8-propan-2-yl-3-[(1-propan-2-ylpiperidin-4-yl)methyl]-3,8-diazabicyclo[3.2.1]octane
CID 171564586
6-[(1-Butan-2-ylpiperidin-4-yl)methyl]-3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane;8-butan-2-yl-3-[(1-propan-2-ylpiperidin-4-yl)methyl]-3,8-diazabicyclo[3.2.1]octane
CID 171564902

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(1-methylpiperidin-4-yl)piperazine;1-tert-butyl-4-(1-piperidin-1-ylethyl)piperidine;3-tert-butyl-8-pyrrolidin-1-yl-3-azabicyclo[3.2.1]octane?
The IUPAC name of 1-tert-butyl-4-(1-methylpiperidin-4-yl)piperazine;1-tert-butyl-4-(1-piperidin-1-ylethyl)piperidine;3-tert-butyl-8-pyrrolidin-1-yl-3-azabicyclo[3.2.1]octane (CID 158897788) is 1-tert-butyl-4-(1-methylpiperidin-4-yl)piperazine;1-tert-butyl-4-(1-piperidin-1-ylethyl)piperidine;3-tert-butyl-8-pyrrolidin-1-yl-3-azabicyclo[3.2.1]octane.
What is the SMILES notation for 1-tert-butyl-4-(1-methylpiperidin-4-yl)piperazine;1-tert-butyl-4-(1-piperidin-1-ylethyl)piperidine;3-tert-butyl-8-pyrrolidin-1-yl-3-azabicyclo[3.2.1]octane?
The canonical SMILES for 1-tert-butyl-4-(1-methylpiperidin-4-yl)piperazine;1-tert-butyl-4-(1-piperidin-1-ylethyl)piperidine;3-tert-butyl-8-pyrrolidin-1-yl-3-azabicyclo[3.2.1]octane is CC(C)(C)N1CC2CCC(C1)C2N1CCCC1.CC(C1CCN(C(C)(C)C)CC1)N1CCCCC1.CN1CCC(N2CCN(C(C)(C)C)CC2)CC1.
What is the InChIKey of 1-tert-butyl-4-(1-methylpiperidin-4-yl)piperazine;1-tert-butyl-4-(1-piperidin-1-ylethyl)piperidine;3-tert-butyl-8-pyrrolidin-1-yl-3-azabicyclo[3.2.1]octane?
The InChIKey is JFBBBMRBSHBBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2.C15H28N2.C14H29N3/c1-14(17-10-6-5-7-11-17)15-8-12-18(13-9-15)16(2,3)4;1-15(2,3)17-10-12-6-7-13(11-17)14(12)16-8-4-5-9-16;1-14(2,3)17-11-9-16(10-12-17)13-5-7-15(4)8-6-13/h14-15H,5-13H2,1-4H3;12-14H,4-11H2,1-3H3;13H,5-12H2,1-4H3.
What are the key properties of 1-tert-butyl-4-(1-methylpiperidin-4-yl)piperazine;1-tert-butyl-4-(1-piperidin-1-ylethyl)piperidine;3-tert-butyl-8-pyrrolidin-1-yl-3-azabicyclo[3.2.1]octane?
1-tert-butyl-4-(1-methylpiperidin-4-yl)piperazine;1-tert-butyl-4-(1-piperidin-1-ylethyl)piperidine;3-tert-butyl-8-pyrrolidin-1-yl-3-azabicyclo[3.2.1]octane has a molecular weight of 728.26 g/mol, XLogP of 7.46, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(1-methylpiperidin-4-yl)piperazine;1-tert-butyl-4-(1-piperidin-1-ylethyl)piperidine;3-tert-butyl-8-pyrrolidin-1-yl-3-azabicyclo[3.2.1]octane is sourced from PubChem (CID 158897788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).