1-tert-butyl-4-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]piperazine;1-tert-butyl-4-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]piperidine;methane

C43H91N5 — CID 159091322

IUPAC1-tert-butyl-4-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]piperazine;1-tert-butyl-4-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]piperidine;methane
SMILESC.C.CC(C)(C)CCN1CCC(CC2CCN(C(C)(C)C)CC2)CC1.CC(C)(C)CCN1CCC(CN2CCN(C(C)(C)C)CC2)CC1
InChIInChI=1S/C21H42N2.C20H41N3.2CH4/c1-20(2,3)11-16-22-12-7-18(8-13-22)17-19-9-14-23(15-10-19)21(4,5)6;1-19(2,3)9-12-21-10-7-18(8-11-21)17-22-13-15-23(16-14-22)20(4,5)6;;/h18-19H,7-17H2,1-6H3;18H,7-17H2,1-6H3;2*1H4
InChIKeyKCCCLCYKQDITPB-UHFFFAOYSA-N
MW678.24 g/mol
LogP9.86
Rot. Bonds8

About 1-tert-butyl-4-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]piperazine;1-tert-butyl-4-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]piperidine;methane

1-tert-butyl-4-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]piperazine;1-tert-butyl-4-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]piperidine;methane (PubChem CID 159091322) has the molecular formula C43H91N5 and a molecular weight of 678.24 g/mol. Its IUPAC name is 1-tert-butyl-4-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]piperazine;1-tert-butyl-4-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]piperidine;methane.

Molecular Properties

Compound Name1-tert-butyl-4-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]piperazine;1-tert-butyl-4-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]piperidine;methane
PubChem CID159091322
Molecular FormulaC43H91N5
Molecular Weight678.24 g/mol
Exact Mass677.73
IUPAC Name1-tert-butyl-4-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]piperazine;1-tert-butyl-4-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]piperidine;methane
SMILESC.C.CC(C)(C)CCN1CCC(CC2CCN(C(C)(C)C)CC2)CC1.CC(C)(C)CCN1CCC(CN2CCN(C(C)(C)C)CC2)CC1
InChIInChI=1S/C21H42N2.C20H41N3.2CH4/c1-20(2,3)11-16-22-12-7-18(8-13-22)17-19-9-14-23(15-10-19)21(4,5)6;1-19(2,3)9-12-21-10-7-18(8-11-21)17-22-13-15-23(16-14-22)20(4,5)6;;/h18-19H,7-17H2,1-6H3;18H,7-17H2,1-6H3;2*1H4
InChIKeyKCCCLCYKQDITPB-UHFFFAOYSA-N
XLogP9.86
TPSA16.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.24
LogP ≤ 59.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-Fluoro-3-[2-fluoro-2-[(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)methyl]cyclopropyl]-2-methylpropan-2-yl]-9-methyl-3,9-diazaspiro[5.5]undecane
CID 170003519
1,2,2,6,6-Pentamethyl-4-[1,1,1-tris(1,2,2,6,6-pentamethylpiperidin-4-yl)butan-2-yl]piperidine
CID 18691670
N-[8,8-dimethyl-1,1-bis(1-methylpiperidin-4-yl)nonan-2-yl]-1-methyl-N-(1-methylpiperidin-4-yl)piperidin-4-amine
CID 67680686
N-[2,2-bis(1-methylpiperidin-4-yl)tetradecyl]-1-methyl-N-(1-methylpiperidin-4-yl)piperidin-4-amine
CID 67680708
1,4,8,11-Tetrakis(2-piperidin-1-ylethyl)-azacyclotetradecane
CID 70010037
3-(1,2,2,3,3-Pentamethylpiperidin-4-yl)-1-azabicyclo[2.2.2]octane
CID 91807516
1-tert-butyl-4-[1-[5-[4-[(3R)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]piperazin-1-yl]-2,2,5-trimethylhexyl]piperidin-4-yl]piperazine
CID 134339698
1-tert-butyl-4-[1-[4-[4-[(3R)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]piperazin-1-yl]-2,2,4-trimethylpentyl]piperidin-4-yl]piperazine
CID 134582770
1-[2-(4-Methylpiperidin-1-yl)ethyl]-4-[2-[1-[2-(4-methylpiperidin-1-yl)ethyl]piperidin-4-yl]ethyl]piperazine
CID 134582815
3,9-Dimethyl-4-[1-methyl-4-(2-piperidin-1-ylethyl)piperazin-2-yl]-3,9-diazaspiro[5.5]undecane
CID 134591073
(2S)-4-[2-[(3R,4S)-1-[2-[(3R,4R)-1,4-dimethylpiperidin-3-yl]ethyl]-4,5,5-trimethylpiperidin-3-yl]ethyl]-1,2-dimethylpiperazine
CID 134603103
1-[2-(4-Methylpiperidin-1-yl)ethyl]-4-[2-[1-[2-(1-methylpiperidin-4-yl)ethyl]piperidin-4-yl]ethyl]piperidine
CID 135179535

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]piperazine;1-tert-butyl-4-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]piperidine;methane?
The IUPAC name of 1-tert-butyl-4-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]piperazine;1-tert-butyl-4-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]piperidine;methane (CID 159091322) is 1-tert-butyl-4-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]piperazine;1-tert-butyl-4-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]piperidine;methane.
What is the SMILES notation for 1-tert-butyl-4-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]piperazine;1-tert-butyl-4-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]piperidine;methane?
The canonical SMILES for 1-tert-butyl-4-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]piperazine;1-tert-butyl-4-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]piperidine;methane is C.C.CC(C)(C)CCN1CCC(CC2CCN(C(C)(C)C)CC2)CC1.CC(C)(C)CCN1CCC(CN2CCN(C(C)(C)C)CC2)CC1.
What is the InChIKey of 1-tert-butyl-4-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]piperazine;1-tert-butyl-4-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]piperidine;methane?
The InChIKey is KCCCLCYKQDITPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N2.C20H41N3.2CH4/c1-20(2,3)11-16-22-12-7-18(8-13-22)17-19-9-14-23(15-10-19)21(4,5)6;1-19(2,3)9-12-21-10-7-18(8-11-21)17-22-13-15-23(16-14-22)20(4,5)6;;/h18-19H,7-17H2,1-6H3;18H,7-17H2,1-6H3;2*1H4.
What are the key properties of 1-tert-butyl-4-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]piperazine;1-tert-butyl-4-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]piperidine;methane?
1-tert-butyl-4-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]piperazine;1-tert-butyl-4-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]piperidine;methane has a molecular weight of 678.24 g/mol, XLogP of 9.86, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]piperazine;1-tert-butyl-4-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]piperidine;methane is sourced from PubChem (CID 159091322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).