2-cyano-N-(3-methoxypropyl)-3-oxobutanamide

C9H14N2O3 — CID 54231660

IUPAC2-cyano-N-(3-methoxypropyl)-3-oxobutanamide
SMILESCOCCCNC(=O)C(C#N)C(C)=O
InChIInChI=1S/C9H14N2O3/c1-7(12)8(6-10)9(13)11-4-3-5-14-2/h8H,3-5H2,1-2H3,(H,11,13)
InChIKeyQJRZXTCAWUHGHC-UHFFFAOYSA-N
MW198.22 g/mol
LogP-0.13
Rot. Bonds6

About 2-cyano-N-(3-methoxypropyl)-3-oxobutanamide

2-cyano-N-(3-methoxypropyl)-3-oxobutanamide (PubChem CID 54231660) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is 2-cyano-N-(3-methoxypropyl)-3-oxobutanamide.

Molecular Properties

Compound Name2-cyano-N-(3-methoxypropyl)-3-oxobutanamide
PubChem CID54231660
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name2-cyano-N-(3-methoxypropyl)-3-oxobutanamide
SMILESCOCCCNC(=O)C(C#N)C(C)=O
InChIInChI=1S/C9H14N2O3/c1-7(12)8(6-10)9(13)11-4-3-5-14-2/h8H,3-5H2,1-2H3,(H,11,13)
InChIKeyQJRZXTCAWUHGHC-UHFFFAOYSA-N
XLogP-0.13
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-cyano-N-(3-methoxypropyl)-3-oxo-3-[4-(trifluoromethyl)phenyl]propanamide
CID 47052858
2,2-dichloro-N-(3-methoxypropyl)acetamide
CID 3598343
2-hydroxy-N-(3-methoxypropyl)propanamide
CID 43558715
(2R)-3-(1-benzothiophen-2-yl)-2-cyano-N-(3-methoxypropyl)-3-oxopropanamide
CID 98449767
2-amino-5-methoxy-N-(3-methoxypropyl)pentanamide
CID 81081158
(2S)-2-amino-N-(3-methoxypropyl)-3-methylbutanamide
CID 22690621
3-methoxypropylurea
CID 2064040
(2R)-2-amino-N-(3-methoxypropyl)-3,3-dimethylbutanamide
CID 82671375
(2S)-2-hydroxy-N-(3-methoxypropyl)-4-methylpentanamide
CID 118216551
2-amino-N-(3-methoxypropyl)-3-phenylpropanamide
CID 43153328
4-(3-methoxypropylamino)pent-3-en-2-one
CID 139163309
N-(cyanomethyl)-2-(3-methoxypropylamino)acetamide
CID 43153290

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(3-methoxypropyl)-3-oxobutanamide?
The IUPAC name of 2-cyano-N-(3-methoxypropyl)-3-oxobutanamide (CID 54231660) is 2-cyano-N-(3-methoxypropyl)-3-oxobutanamide.
What is the SMILES notation for 2-cyano-N-(3-methoxypropyl)-3-oxobutanamide?
The canonical SMILES for 2-cyano-N-(3-methoxypropyl)-3-oxobutanamide is COCCCNC(=O)C(C#N)C(C)=O.
What is the InChIKey of 2-cyano-N-(3-methoxypropyl)-3-oxobutanamide?
The InChIKey is QJRZXTCAWUHGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-7(12)8(6-10)9(13)11-4-3-5-14-2/h8H,3-5H2,1-2H3,(H,11,13).
What are the key properties of 2-cyano-N-(3-methoxypropyl)-3-oxobutanamide?
2-cyano-N-(3-methoxypropyl)-3-oxobutanamide has a molecular weight of 198.22 g/mol, XLogP of -0.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(3-methoxypropyl)-3-oxobutanamide is sourced from PubChem (CID 54231660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).