N-[(2S)-2-[(4-tert-butyl-2-pyridinyl)oxy]propyl]-2-methylpropan-2-amine;N-[3-[(6-tert-butyl-3-pyridinyl)oxy]propyl]-2-methylpropan-2-amine;1-(3,3-dimethylbutyl)-4-(4,4-dimethylpentoxy)piperidine;1-(4,4-dimethylpentylsulfonyl)-4-(2,2-dimethylpropoxy)benzene

C68H123N5O6S — CID 158609623

IUPACN-[(2S)-2-[(4-tert-butyl-2-pyridinyl)oxy]propyl]-2-methylpropan-2-amine;N-[3-[(6-tert-butyl-3-pyridinyl)oxy]propyl]-2-methylpropan-2-amine;1-(3,3-dimethylbutyl)-4-(4,4-dimethylpentoxy)piperidine;1-(4,4-dimethylpentylsulfonyl)-4-(2,2-dimethylpropoxy)benzene
SMILESCC(C)(C)CCCOC1CCN(CCC(C)(C)C)CC1.CC(C)(C)CCCS(=O)(=O)c1ccc(OCC(C)(C)C)cc1.CC(C)(C)NCCCOc1ccc(C(C)(C)C)nc1.C[C@@H](CNC(C)(C)C)Oc1cc(C(C)(C)C)ccn1
InChIInChI=1S/C18H37NO.C18H30O3S.2C16H28N2O/c1-17(2,3)10-7-15-20-16-8-12-19(13-9-16)14-11-18(4,5)6;1-17(2,3)12-7-13-22(19,20)16-10-8-15(9-11-16)21-14-18(4,5)6;1-12(11-18-16(5,6)7)19-14-10-13(8-9-17-14)15(2,3)4;1-15(2,3)14-9-8-13(12-17-14)19-11-7-10-18-16(4,5)6/h16H,7-15H2,1-6H3;8-11H,7,12-14H2,1-6H3;8-10,12,18H,11H2,1-7H3;8-9,12,18H,7,10-11H2,1-6H3/t;;12-;/m..0./s1
InChIKeyHWRAGGWHGLWNFJ-XADMQAQGSA-N
MW1138.83 g/mol
LogP16.51
Rot. Bonds21

About N-[(2S)-2-[(4-tert-butyl-2-pyridinyl)oxy]propyl]-2-methylpropan-2-amine;N-[3-[(6-tert-butyl-3-pyridinyl)oxy]propyl]-2-methylpropan-2-amine;1-(3,3-dimethylbutyl)-4-(4,4-dimethylpentoxy)piperidine;1-(4,4-dimethylpentylsulfonyl)-4-(2,2-dimethylpropoxy)benzene

N-[(2S)-2-[(4-tert-butyl-2-pyridinyl)oxy]propyl]-2-methylpropan-2-amine;N-[3-[(6-tert-butyl-3-pyridinyl)oxy]propyl]-2-methylpropan-2-amine;1-(3,3-dimethylbutyl)-4-(4,4-dimethylpentoxy)piperidine;1-(4,4-dimethylpentylsulfonyl)-4-(2,2-dimethylpropoxy)benzene (PubChem CID 158609623) has the molecular formula C68H123N5O6S and a molecular weight of 1138.83 g/mol. Its IUPAC name is N-[(2S)-2-[(4-tert-butyl-2-pyridinyl)oxy]propyl]-2-methylpropan-2-amine;N-[3-[(6-tert-butyl-3-pyridinyl)oxy]propyl]-2-methylpropan-2-amine;1-(3,3-dimethylbutyl)-4-(4,4-dimethylpentoxy)piperidine;1-(4,4-dimethylpentylsulfonyl)-4-(2,2-dimethylpropoxy)benzene.

Molecular Properties

Compound NameN-[(2S)-2-[(4-tert-butyl-2-pyridinyl)oxy]propyl]-2-methylpropan-2-amine;N-[3-[(6-tert-butyl-3-pyridinyl)oxy]propyl]-2-methylpropan-2-amine;1-(3,3-dimethylbutyl)-4-(4,4-dimethylpentoxy)piperidine;1-(4,4-dimethylpentylsulfonyl)-4-(2,2-dimethylpropoxy)benzene
PubChem CID158609623
Molecular FormulaC68H123N5O6S
Molecular Weight1138.83 g/mol
Exact Mass1137.92
IUPAC NameN-[(2S)-2-[(4-tert-butyl-2-pyridinyl)oxy]propyl]-2-methylpropan-2-amine;N-[3-[(6-tert-butyl-3-pyridinyl)oxy]propyl]-2-methylpropan-2-amine;1-(3,3-dimethylbutyl)-4-(4,4-dimethylpentoxy)piperidine;1-(4,4-dimethylpentylsulfonyl)-4-(2,2-dimethylpropoxy)benzene
SMILESCC(C)(C)CCCOC1CCN(CCC(C)(C)C)CC1.CC(C)(C)CCCS(=O)(=O)c1ccc(OCC(C)(C)C)cc1.CC(C)(C)NCCCOc1ccc(C(C)(C)C)nc1.C[C@@H](CNC(C)(C)C)Oc1cc(C(C)(C)C)ccn1
InChIInChI=1S/C18H37NO.C18H30O3S.2C16H28N2O/c1-17(2,3)10-7-15-20-16-8-12-19(13-9-16)14-11-18(4,5)6;1-17(2,3)12-7-13-22(19,20)16-10-8-15(9-11-16)21-14-18(4,5)6;1-12(11-18-16(5,6)7)19-14-10-13(8-9-17-14)15(2,3)4;1-15(2,3)14-9-8-13(12-17-14)19-11-7-10-18-16(4,5)6/h16H,7-15H2,1-6H3;8-11H,7,12-14H2,1-6H3;8-10,12,18H,11H2,1-7H3;8-9,12,18H,7,10-11H2,1-6H3/t;;12-;/m..0./s1
InChIKeyHWRAGGWHGLWNFJ-XADMQAQGSA-N
XLogP16.51
TPSA124.14 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001138.83
LogP ≤ 516.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[(4-tert-butyl-2-pyridinyl)oxy]propyl]-2-methylpropan-2-amine;N-[3-[(6-tert-butyl-3-pyridinyl)oxy]propyl]-2-methylpropan-2-amine;1-(3,3-dimethylbutyl)-4-(4,4-dimethylpentoxy)piperidine;1-(4,4-dimethylpentylsulfonyl)-4-(2,2-dimethylpropoxy)benzene?
The IUPAC name of N-[(2S)-2-[(4-tert-butyl-2-pyridinyl)oxy]propyl]-2-methylpropan-2-amine;N-[3-[(6-tert-butyl-3-pyridinyl)oxy]propyl]-2-methylpropan-2-amine;1-(3,3-dimethylbutyl)-4-(4,4-dimethylpentoxy)piperidine;1-(4,4-dimethylpentylsulfonyl)-4-(2,2-dimethylpropoxy)benzene (CID 158609623) is N-[(2S)-2-[(4-tert-butyl-2-pyridinyl)oxy]propyl]-2-methylpropan-2-amine;N-[3-[(6-tert-butyl-3-pyridinyl)oxy]propyl]-2-methylpropan-2-amine;1-(3,3-dimethylbutyl)-4-(4,4-dimethylpentoxy)piperidine;1-(4,4-dimethylpentylsulfonyl)-4-(2,2-dimethylpropoxy)benzene.
What is the SMILES notation for N-[(2S)-2-[(4-tert-butyl-2-pyridinyl)oxy]propyl]-2-methylpropan-2-amine;N-[3-[(6-tert-butyl-3-pyridinyl)oxy]propyl]-2-methylpropan-2-amine;1-(3,3-dimethylbutyl)-4-(4,4-dimethylpentoxy)piperidine;1-(4,4-dimethylpentylsulfonyl)-4-(2,2-dimethylpropoxy)benzene?
The canonical SMILES for N-[(2S)-2-[(4-tert-butyl-2-pyridinyl)oxy]propyl]-2-methylpropan-2-amine;N-[3-[(6-tert-butyl-3-pyridinyl)oxy]propyl]-2-methylpropan-2-amine;1-(3,3-dimethylbutyl)-4-(4,4-dimethylpentoxy)piperidine;1-(4,4-dimethylpentylsulfonyl)-4-(2,2-dimethylpropoxy)benzene is CC(C)(C)CCCOC1CCN(CCC(C)(C)C)CC1.CC(C)(C)CCCS(=O)(=O)c1ccc(OCC(C)(C)C)cc1.CC(C)(C)NCCCOc1ccc(C(C)(C)C)nc1.C[C@@H](CNC(C)(C)C)Oc1cc(C(C)(C)C)ccn1.
What is the InChIKey of N-[(2S)-2-[(4-tert-butyl-2-pyridinyl)oxy]propyl]-2-methylpropan-2-amine;N-[3-[(6-tert-butyl-3-pyridinyl)oxy]propyl]-2-methylpropan-2-amine;1-(3,3-dimethylbutyl)-4-(4,4-dimethylpentoxy)piperidine;1-(4,4-dimethylpentylsulfonyl)-4-(2,2-dimethylpropoxy)benzene?
The InChIKey is HWRAGGWHGLWNFJ-XADMQAQGSA-N. The full InChI is InChI=1S/C18H37NO.C18H30O3S.2C16H28N2O/c1-17(2,3)10-7-15-20-16-8-12-19(13-9-16)14-11-18(4,5)6;1-17(2,3)12-7-13-22(19,20)16-10-8-15(9-11-16)21-14-18(4,5)6;1-12(11-18-16(5,6)7)19-14-10-13(8-9-17-14)15(2,3)4;1-15(2,3)14-9-8-13(12-17-14)19-11-7-10-18-16(4,5)6/h16H,7-15H2,1-6H3;8-11H,7,12-14H2,1-6H3;8-10,12,18H,11H2,1-7H3;8-9,12,18H,7,10-11H2,1-6H3/t;;12-;/m..0./s1.
What are the key properties of N-[(2S)-2-[(4-tert-butyl-2-pyridinyl)oxy]propyl]-2-methylpropan-2-amine;N-[3-[(6-tert-butyl-3-pyridinyl)oxy]propyl]-2-methylpropan-2-amine;1-(3,3-dimethylbutyl)-4-(4,4-dimethylpentoxy)piperidine;1-(4,4-dimethylpentylsulfonyl)-4-(2,2-dimethylpropoxy)benzene?
N-[(2S)-2-[(4-tert-butyl-2-pyridinyl)oxy]propyl]-2-methylpropan-2-amine;N-[3-[(6-tert-butyl-3-pyridinyl)oxy]propyl]-2-methylpropan-2-amine;1-(3,3-dimethylbutyl)-4-(4,4-dimethylpentoxy)piperidine;1-(4,4-dimethylpentylsulfonyl)-4-(2,2-dimethylpropoxy)benzene has a molecular weight of 1138.83 g/mol, XLogP of 16.51, 21 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[(4-tert-butyl-2-pyridinyl)oxy]propyl]-2-methylpropan-2-amine;N-[3-[(6-tert-butyl-3-pyridinyl)oxy]propyl]-2-methylpropan-2-amine;1-(3,3-dimethylbutyl)-4-(4,4-dimethylpentoxy)piperidine;1-(4,4-dimethylpentylsulfonyl)-4-(2,2-dimethylpropoxy)benzene is sourced from PubChem (CID 158609623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).