(E,4S)-4-[(2-formamidoacetyl)-methylamino]-N-hexyl-2,5-dimethylhex-2-enamide

C18H33N3O3 — CID 89273251

IUPAC(E,4S)-4-[(2-formamidoacetyl)-methylamino]-N-hexyl-2,5-dimethylhex-2-enamide
SMILESCCCCCCNC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)CNC=O
InChIInChI=1S/C18H33N3O3/c1-6-7-8-9-10-20-18(24)15(4)11-16(14(2)3)21(5)17(23)12-19-13-22/h11,13-14,16H,6-10,12H2,1-5H3,(H,19,22)(H,20,24)/b15-11+/t16-/m1/s1
InChIKeyYDWYRLOAGBZFMR-RBFDBLARSA-N
MW339.48 g/mol
LogP1.86
Rot. Bonds12

About (E,4S)-4-[(2-formamidoacetyl)-methylamino]-N-hexyl-2,5-dimethylhex-2-enamide

(E,4S)-4-[(2-formamidoacetyl)-methylamino]-N-hexyl-2,5-dimethylhex-2-enamide (PubChem CID 89273251) has the molecular formula C18H33N3O3 and a molecular weight of 339.48 g/mol. Its IUPAC name is (E,4S)-4-[(2-formamidoacetyl)-methylamino]-N-hexyl-2,5-dimethylhex-2-enamide.

Molecular Properties

Compound Name(E,4S)-4-[(2-formamidoacetyl)-methylamino]-N-hexyl-2,5-dimethylhex-2-enamide
PubChem CID89273251
Molecular FormulaC18H33N3O3
Molecular Weight339.48 g/mol
Exact Mass339.25
IUPAC Name(E,4S)-4-[(2-formamidoacetyl)-methylamino]-N-hexyl-2,5-dimethylhex-2-enamide
SMILESCCCCCCNC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)CNC=O
InChIInChI=1S/C18H33N3O3/c1-6-7-8-9-10-20-18(24)15(4)11-16(14(2)3)21(5)17(23)12-19-13-22/h11,13-14,16H,6-10,12H2,1-5H3,(H,19,22)(H,20,24)/b15-11+/t16-/m1/s1
InChIKeyYDWYRLOAGBZFMR-RBFDBLARSA-N
XLogP1.86
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 21032193
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CID 58649777
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CID 59234600
CID 59234600
CID 89273339
CID 89273339
CID 89273402
CID 89273402
CID 90967515
CID 90967515
CID 91020728
CID 91020728
CID 123273850
CID 123273850
CID 123289436
CID 123289436
CID 143023905
CID 143023905
CID 21031610
CID 21031610
CID 21031628
CID 21031628

Frequently Asked Questions

What is the IUPAC name of (E,4S)-4-[(2-formamidoacetyl)-methylamino]-N-hexyl-2,5-dimethylhex-2-enamide?
The IUPAC name of (E,4S)-4-[(2-formamidoacetyl)-methylamino]-N-hexyl-2,5-dimethylhex-2-enamide (CID 89273251) is (E,4S)-4-[(2-formamidoacetyl)-methylamino]-N-hexyl-2,5-dimethylhex-2-enamide.
What is the SMILES notation for (E,4S)-4-[(2-formamidoacetyl)-methylamino]-N-hexyl-2,5-dimethylhex-2-enamide?
The canonical SMILES for (E,4S)-4-[(2-formamidoacetyl)-methylamino]-N-hexyl-2,5-dimethylhex-2-enamide is CCCCCCNC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)CNC=O.
What is the InChIKey of (E,4S)-4-[(2-formamidoacetyl)-methylamino]-N-hexyl-2,5-dimethylhex-2-enamide?
The InChIKey is YDWYRLOAGBZFMR-RBFDBLARSA-N. The full InChI is InChI=1S/C18H33N3O3/c1-6-7-8-9-10-20-18(24)15(4)11-16(14(2)3)21(5)17(23)12-19-13-22/h11,13-14,16H,6-10,12H2,1-5H3,(H,19,22)(H,20,24)/b15-11+/t16-/m1/s1.
What are the key properties of (E,4S)-4-[(2-formamidoacetyl)-methylamino]-N-hexyl-2,5-dimethylhex-2-enamide?
(E,4S)-4-[(2-formamidoacetyl)-methylamino]-N-hexyl-2,5-dimethylhex-2-enamide has a molecular weight of 339.48 g/mol, XLogP of 1.86, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-4-[(2-formamidoacetyl)-methylamino]-N-hexyl-2,5-dimethylhex-2-enamide is sourced from PubChem (CID 89273251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).