(E)-2,3-dimethyl-N-(2-methylpropyl)hept-2-enamide;ethane;4-ethyl-1-methylsulfonylpiperidine;prop-1-ene

C28H60N2O3S — CID 143813654

IUPAC(E)-2,3-dimethyl-N-(2-methylpropyl)hept-2-enamide;ethane;4-ethyl-1-methylsulfonylpiperidine;prop-1-ene
SMILESC=CC.CC.CC.CCC1CCN(S(C)(=O)=O)CC1.CCCC/C(C)=C(\C)C(=O)NCC(C)C
InChIInChI=1S/C13H25NO.C8H17NO2S.C3H6.2C2H6/c1-6-7-8-11(4)12(5)13(15)14-9-10(2)3;1-3-8-4-6-9(7-5-8)12(2,10)11;1-3-2;2*1-2/h10H,6-9H2,1-5H3,(H,14,15);8H,3-7H2,1-2H3;3H,1H2,2H3;2*1-2H3/b12-11+;;;;
InChIKeyJRMZFNRYSPAKBQ-MOSUJMLHSA-N
MW504.87 g/mol
LogP7.60
Rot. Bonds8

About (E)-2,3-dimethyl-N-(2-methylpropyl)hept-2-enamide;ethane;4-ethyl-1-methylsulfonylpiperidine;prop-1-ene

(E)-2,3-dimethyl-N-(2-methylpropyl)hept-2-enamide;ethane;4-ethyl-1-methylsulfonylpiperidine;prop-1-ene (PubChem CID 143813654) has the molecular formula C28H60N2O3S and a molecular weight of 504.87 g/mol. Its IUPAC name is (E)-2,3-dimethyl-N-(2-methylpropyl)hept-2-enamide;ethane;4-ethyl-1-methylsulfonylpiperidine;prop-1-ene.

Molecular Properties

Compound Name(E)-2,3-dimethyl-N-(2-methylpropyl)hept-2-enamide;ethane;4-ethyl-1-methylsulfonylpiperidine;prop-1-ene
PubChem CID143813654
Molecular FormulaC28H60N2O3S
Molecular Weight504.87 g/mol
Exact Mass504.43
IUPAC Name(E)-2,3-dimethyl-N-(2-methylpropyl)hept-2-enamide;ethane;4-ethyl-1-methylsulfonylpiperidine;prop-1-ene
SMILESC=CC.CC.CC.CCC1CCN(S(C)(=O)=O)CC1.CCCC/C(C)=C(\C)C(=O)NCC(C)C
InChIInChI=1S/C13H25NO.C8H17NO2S.C3H6.2C2H6/c1-6-7-8-11(4)12(5)13(15)14-9-10(2)3;1-3-8-4-6-9(7-5-8)12(2,10)11;1-3-2;2*1-2/h10H,6-9H2,1-5H3,(H,14,15);8H,3-7H2,1-2H3;3H,1H2,2H3;2*1-2H3/b12-11+;;;;
InChIKeyJRMZFNRYSPAKBQ-MOSUJMLHSA-N
XLogP7.60
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.87
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-(1-cyclohexen-1-yl)ethyl]-1-(methylsulfonyl)-4-piperidinecarboxamide
CID 774762
N-((1-(methylsulfonyl)piperidin-4-yl)methyl)cyclohex-3-enecarboxamide
CID 71796763
N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2-methylpent-2-enamide
CID 91942934
(E)-N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2-methylpent-2-enamide
CID 99816697
1-[(E)-2-piperidin-4-ylethenyl]sulfonyl-2,3-dihydropyridin-6-one
CID 138670212
(E)-N-ethyl-3-(1-methylsulfonylpiperidin-4-yl)prop-2-enamide
CID 140113120
N-[6-[[(E)-4-methylpent-2-enoyl]amino]hexyl]-1-propan-2-ylsulfinylpiperidine-4-carboxamide
CID 170704758
ethane;N-[6-[[(E)-4-methylpent-2-enoyl]amino]hexyl]-1-methylsulfinylpiperidine-4-carboxamide
CID 170704760
N-[6-[[(E)-4-methylpent-2-enoyl]amino]hexyl]-1-methylsulfinylpiperidine-4-carboxamide
CID 170704761
N-[6-[[(E)-4-methylpent-2-enoyl]amino]hexyl]-1-propan-2-ylsulfonylpiperidine-4-carboxamide
CID 170704777
N-[6-[[(E)-but-2-enoyl]amino]hexyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 170704778
ethane;4-[6-[[(E)-4-methylpent-2-enoyl]amino]hexylcarbamoyl]piperidine-1-sulfinate;molecular hydrogen
CID 170709363

Frequently Asked Questions

What is the IUPAC name of (E)-2,3-dimethyl-N-(2-methylpropyl)hept-2-enamide;ethane;4-ethyl-1-methylsulfonylpiperidine;prop-1-ene?
The IUPAC name of (E)-2,3-dimethyl-N-(2-methylpropyl)hept-2-enamide;ethane;4-ethyl-1-methylsulfonylpiperidine;prop-1-ene (CID 143813654) is (E)-2,3-dimethyl-N-(2-methylpropyl)hept-2-enamide;ethane;4-ethyl-1-methylsulfonylpiperidine;prop-1-ene.
What is the SMILES notation for (E)-2,3-dimethyl-N-(2-methylpropyl)hept-2-enamide;ethane;4-ethyl-1-methylsulfonylpiperidine;prop-1-ene?
The canonical SMILES for (E)-2,3-dimethyl-N-(2-methylpropyl)hept-2-enamide;ethane;4-ethyl-1-methylsulfonylpiperidine;prop-1-ene is C=CC.CC.CC.CCC1CCN(S(C)(=O)=O)CC1.CCCC/C(C)=C(\C)C(=O)NCC(C)C.
What is the InChIKey of (E)-2,3-dimethyl-N-(2-methylpropyl)hept-2-enamide;ethane;4-ethyl-1-methylsulfonylpiperidine;prop-1-ene?
The InChIKey is JRMZFNRYSPAKBQ-MOSUJMLHSA-N. The full InChI is InChI=1S/C13H25NO.C8H17NO2S.C3H6.2C2H6/c1-6-7-8-11(4)12(5)13(15)14-9-10(2)3;1-3-8-4-6-9(7-5-8)12(2,10)11;1-3-2;2*1-2/h10H,6-9H2,1-5H3,(H,14,15);8H,3-7H2,1-2H3;3H,1H2,2H3;2*1-2H3/b12-11+;;;;.
What are the key properties of (E)-2,3-dimethyl-N-(2-methylpropyl)hept-2-enamide;ethane;4-ethyl-1-methylsulfonylpiperidine;prop-1-ene?
(E)-2,3-dimethyl-N-(2-methylpropyl)hept-2-enamide;ethane;4-ethyl-1-methylsulfonylpiperidine;prop-1-ene has a molecular weight of 504.87 g/mol, XLogP of 7.60, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,3-dimethyl-N-(2-methylpropyl)hept-2-enamide;ethane;4-ethyl-1-methylsulfonylpiperidine;prop-1-ene is sourced from PubChem (CID 143813654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).