3-methyl-N-[(3-methylcyclohexyl)methyl]but-2-enamide

C13H23NO — CID 130157819

IUPAC3-methyl-N-[(3-methylcyclohexyl)methyl]but-2-enamide
SMILESCC(C)=CC(=O)NCC1CCCC(C)C1
InChIInChI=1S/C13H23NO/c1-10(2)7-13(15)14-9-12-6-4-5-11(3)8-12/h7,11-12H,4-6,8-9H2,1-3H3,(H,14,15)
InChIKeyGILUQHLFEAZFKK-UHFFFAOYSA-N
MW209.33 g/mol
LogP2.90
Rot. Bonds3

About 3-methyl-N-[(3-methylcyclohexyl)methyl]but-2-enamide

3-methyl-N-[(3-methylcyclohexyl)methyl]but-2-enamide (PubChem CID 130157819) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is 3-methyl-N-[(3-methylcyclohexyl)methyl]but-2-enamide.

Molecular Properties

Compound Name3-methyl-N-[(3-methylcyclohexyl)methyl]but-2-enamide
PubChem CID130157819
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name3-methyl-N-[(3-methylcyclohexyl)methyl]but-2-enamide
SMILESCC(C)=CC(=O)NCC1CCCC(C)C1
InChIInChI=1S/C13H23NO/c1-10(2)7-13(15)14-9-12-6-4-5-11(3)8-12/h7,11-12H,4-6,8-9H2,1-3H3,(H,14,15)
InChIKeyGILUQHLFEAZFKK-UHFFFAOYSA-N
XLogP2.90
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(cyclohexylmethyl)prop-2-enamide
CID 14872606
N-(2-ethylhexyl)-beta-methylcrotonamide
CID 23335627
N-(2-ethylhexyl)-2-methylprop-2-enamide
CID 10465318
N-(cyclohexylmethyl)-2-methylprop-2-enamide
CID 13877723
N-cyclohexyl-3-methylbut-2-enamide
CID 19177648
2-methyl-N-(6-methylheptyl)prop-2-enamide
CID 21321211
N-(2-cyclohexylethyl)-2-methylprop-2-enamide
CID 23044860
N-(2-ethylhexyl)-crotonamide
CID 23335626
N-(2-ethylhexyl)but-2-enamide
CID 53762577
N-(3-ethylheptyl)but-2-enamide
CID 54445989
N-[[3-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]methyl]acetamide
CID 59811768
N-[[3-[(prop-2-enoylamino)methyl]cyclohexyl]methyl]prop-2-enamide
CID 69017449

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(3-methylcyclohexyl)methyl]but-2-enamide?
The IUPAC name of 3-methyl-N-[(3-methylcyclohexyl)methyl]but-2-enamide (CID 130157819) is 3-methyl-N-[(3-methylcyclohexyl)methyl]but-2-enamide.
What is the SMILES notation for 3-methyl-N-[(3-methylcyclohexyl)methyl]but-2-enamide?
The canonical SMILES for 3-methyl-N-[(3-methylcyclohexyl)methyl]but-2-enamide is CC(C)=CC(=O)NCC1CCCC(C)C1.
What is the InChIKey of 3-methyl-N-[(3-methylcyclohexyl)methyl]but-2-enamide?
The InChIKey is GILUQHLFEAZFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO/c1-10(2)7-13(15)14-9-12-6-4-5-11(3)8-12/h7,11-12H,4-6,8-9H2,1-3H3,(H,14,15).
What are the key properties of 3-methyl-N-[(3-methylcyclohexyl)methyl]but-2-enamide?
3-methyl-N-[(3-methylcyclohexyl)methyl]but-2-enamide has a molecular weight of 209.33 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(3-methylcyclohexyl)methyl]but-2-enamide is sourced from PubChem (CID 130157819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).