2-cyano-3-methyl-N-(3-propan-2-yloxypropyl)butanamide

C12H22N2O2 — CID 107856882

IUPAC2-cyano-3-methyl-N-(3-propan-2-yloxypropyl)butanamide
SMILESCC(C)OCCCNC(=O)C(C#N)C(C)C
InChIInChI=1S/C12H22N2O2/c1-9(2)11(8-13)12(15)14-6-5-7-16-10(3)4/h9-11H,5-7H2,1-4H3,(H,14,15)
InChIKeyBSXSXJXSCOBHMI-UHFFFAOYSA-N
MW226.32 g/mol
LogP1.71
Rot. Bonds7

About 2-cyano-3-methyl-N-(3-propan-2-yloxypropyl)butanamide

2-cyano-3-methyl-N-(3-propan-2-yloxypropyl)butanamide (PubChem CID 107856882) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 2-cyano-3-methyl-N-(3-propan-2-yloxypropyl)butanamide.

Molecular Properties

Compound Name2-cyano-3-methyl-N-(3-propan-2-yloxypropyl)butanamide
PubChem CID107856882
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name2-cyano-3-methyl-N-(3-propan-2-yloxypropyl)butanamide
SMILESCC(C)OCCCNC(=O)C(C#N)C(C)C
InChIInChI=1S/C12H22N2O2/c1-9(2)11(8-13)12(15)14-6-5-7-16-10(3)4/h9-11H,5-7H2,1-4H3,(H,14,15)
InChIKeyBSXSXJXSCOBHMI-UHFFFAOYSA-N
XLogP1.71
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-N-(4-hydroxybutyl)-3-methylbutanamide
CID 106842207
2-cyano-3-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]butanamide
CID 106034255
(2R)-2-amino-3-methyl-N-(3-propan-2-yloxypropyl)butanamide
CID 79012909
(2S)-2-chloro-N-(3-propan-2-yloxypropyl)propanamide
CID 92660589
N-[2-(2-amino-2-oxoethoxy)ethyl]-2-cyano-3-methylbutanamide
CID 106236788
(2R)-2-amino-3-methyl-N-(4-propan-2-yloxybutyl)butanamide
CID 106011533
2-cyano-3-methyl-N-(2,3,3-trimethylbutyl)butanamide
CID 83142651
(2S)-2-amino-4-methyl-N-(3-propan-2-yloxypropyl)pentanamide
CID 61275418
2-amino-3-methyl-N-(3-propan-2-yloxypropyl)pentanamide;hydrochloride
CID 119677886
4-amino-2-methyl-N-(3-propan-2-yloxypropyl)butanamide
CID 80543906
2-cyano-N-[4-(cyclopropylamino)-4-oxobutyl]-3-methylbutanamide
CID 79400785
2-cyano-3-(2,4-dimethylphenyl)-3-oxo-N-(3-propan-2-yloxypropyl)propanamide
CID 87011767

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-methyl-N-(3-propan-2-yloxypropyl)butanamide?
The IUPAC name of 2-cyano-3-methyl-N-(3-propan-2-yloxypropyl)butanamide (CID 107856882) is 2-cyano-3-methyl-N-(3-propan-2-yloxypropyl)butanamide.
What is the SMILES notation for 2-cyano-3-methyl-N-(3-propan-2-yloxypropyl)butanamide?
The canonical SMILES for 2-cyano-3-methyl-N-(3-propan-2-yloxypropyl)butanamide is CC(C)OCCCNC(=O)C(C#N)C(C)C.
What is the InChIKey of 2-cyano-3-methyl-N-(3-propan-2-yloxypropyl)butanamide?
The InChIKey is BSXSXJXSCOBHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-9(2)11(8-13)12(15)14-6-5-7-16-10(3)4/h9-11H,5-7H2,1-4H3,(H,14,15).
What are the key properties of 2-cyano-3-methyl-N-(3-propan-2-yloxypropyl)butanamide?
2-cyano-3-methyl-N-(3-propan-2-yloxypropyl)butanamide has a molecular weight of 226.32 g/mol, XLogP of 1.71, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-methyl-N-(3-propan-2-yloxypropyl)butanamide is sourced from PubChem (CID 107856882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).