N-[(3S)-2,5-dimethylhex-4-en-3-yl]-2-formamido-N-methylacetamide

C12H22N2O2 — CID 89273131

IUPACN-[(3S)-2,5-dimethylhex-4-en-3-yl]-2-formamido-N-methylacetamide
SMILESCC(C)=C[C@H](C(C)C)N(C)C(=O)CNC=O
InChIInChI=1S/C12H22N2O2/c1-9(2)6-11(10(3)4)14(5)12(16)7-13-8-15/h6,8,10-11H,7H2,1-5H3,(H,13,15)/t11-/m1/s1
InChIKeyMKFPZSOOZBUHJM-LLVKDONJSA-N
MW226.32 g/mol
LogP1.18
Rot. Bonds6

About N-[(3S)-2,5-dimethylhex-4-en-3-yl]-2-formamido-N-methylacetamide

N-[(3S)-2,5-dimethylhex-4-en-3-yl]-2-formamido-N-methylacetamide (PubChem CID 89273131) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is N-[(3S)-2,5-dimethylhex-4-en-3-yl]-2-formamido-N-methylacetamide.

Molecular Properties

Compound NameN-[(3S)-2,5-dimethylhex-4-en-3-yl]-2-formamido-N-methylacetamide
PubChem CID89273131
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC NameN-[(3S)-2,5-dimethylhex-4-en-3-yl]-2-formamido-N-methylacetamide
SMILESCC(C)=C[C@H](C(C)C)N(C)C(=O)CNC=O
InChIInChI=1S/C12H22N2O2/c1-9(2)6-11(10(3)4)14(5)12(16)7-13-8-15/h6,8,10-11H,7H2,1-5H3,(H,13,15)/t11-/m1/s1
InChIKeyMKFPZSOOZBUHJM-LLVKDONJSA-N
XLogP1.18
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E,4S)-N-(2-fluoroethyl)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide
CID 89273339
(4S)-N-(2-fluoroethyl)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide
CID 123289436
(2S)-2-amino-N-[(3S)-2,5-dimethylhex-4-en-3-yl]-N,3-dimethylbutanamide
CID 60037182
N-[(E,3S)-2,5-dimethyl-6-oxo-6-pyrrolidin-1-ylhex-4-en-3-yl]-2-formamido-N-methylacetamide
CID 89273202
N-[(E,3S)-6-(azetidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide
CID 89273245
(E,4S)-N,N-diethyl-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide
CID 89273248
(E,4S)-N-ethyl-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide
CID 89273249
N-[(E,3S)-2,5-dimethyl-6-(2-methylaziridin-1-yl)-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide
CID 89273255
(E,4S)-4-[(2-formamidoacetyl)-methylamino]-N,N,2,5-tetramethylhex-2-enamide
CID 89273258
(E,4S)-N-cyclopropyl-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide
CID 89273340
(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethyl-N-propan-2-ylhex-2-enamide
CID 89273343
(E,4S)-N-cyclobutyl-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide
CID 89273345

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-2,5-dimethylhex-4-en-3-yl]-2-formamido-N-methylacetamide?
The IUPAC name of N-[(3S)-2,5-dimethylhex-4-en-3-yl]-2-formamido-N-methylacetamide (CID 89273131) is N-[(3S)-2,5-dimethylhex-4-en-3-yl]-2-formamido-N-methylacetamide.
What is the SMILES notation for N-[(3S)-2,5-dimethylhex-4-en-3-yl]-2-formamido-N-methylacetamide?
The canonical SMILES for N-[(3S)-2,5-dimethylhex-4-en-3-yl]-2-formamido-N-methylacetamide is CC(C)=C[C@H](C(C)C)N(C)C(=O)CNC=O.
What is the InChIKey of N-[(3S)-2,5-dimethylhex-4-en-3-yl]-2-formamido-N-methylacetamide?
The InChIKey is MKFPZSOOZBUHJM-LLVKDONJSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-9(2)6-11(10(3)4)14(5)12(16)7-13-8-15/h6,8,10-11H,7H2,1-5H3,(H,13,15)/t11-/m1/s1.
What are the key properties of N-[(3S)-2,5-dimethylhex-4-en-3-yl]-2-formamido-N-methylacetamide?
N-[(3S)-2,5-dimethylhex-4-en-3-yl]-2-formamido-N-methylacetamide has a molecular weight of 226.32 g/mol, XLogP of 1.18, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-2,5-dimethylhex-4-en-3-yl]-2-formamido-N-methylacetamide is sourced from PubChem (CID 89273131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).