N-(1-cyanoethyl)-4-ethoxybutanamide

C9H16N2O2 — CID 78989500

IUPACN-(1-cyanoethyl)-4-ethoxybutanamide
SMILESCCOCCCC(=O)NC(C)C#N
InChIInChI=1S/C9H16N2O2/c1-3-13-6-4-5-9(12)11-8(2)7-10/h8H,3-6H2,1-2H3,(H,11,12)
InChIKeyHJOVKRWDMPYXAU-UHFFFAOYSA-N
MW184.24 g/mol
LogP0.83
Rot. Bonds6

About N-(1-cyanoethyl)-4-ethoxybutanamide

N-(1-cyanoethyl)-4-ethoxybutanamide (PubChem CID 78989500) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is N-(1-cyanoethyl)-4-ethoxybutanamide.

Molecular Properties

Compound NameN-(1-cyanoethyl)-4-ethoxybutanamide
PubChem CID78989500
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC NameN-(1-cyanoethyl)-4-ethoxybutanamide
SMILESCCOCCCC(=O)NC(C)C#N
InChIInChI=1S/C9H16N2O2/c1-3-13-6-4-5-9(12)11-8(2)7-10/h8H,3-6H2,1-2H3,(H,11,12)
InChIKeyHJOVKRWDMPYXAU-UHFFFAOYSA-N
XLogP0.83
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 50.83
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

N-[(1S)-1-cyanobutyl]-4-ethoxybutanamide
CID 95286665
N-(1-cyanoethyl)butanamide
CID 61120062
N-[(2R)-1-aminopropan-2-yl]-4-ethoxybutanamide
CID 104872961
4-ethoxy-N-(4-hydroxybutan-2-yl)butanamide
CID 81048367
methyl 2-(4-ethoxybutanoylamino)-3-methylbutanoate
CID 78975295
(2S,3R)-2-(4-ethoxybutanoylamino)-3-hydroxybutanoic acid
CID 104964904
4-ethoxy-N-(1-hydroxybutan-2-yl)butanamide
CID 112728067
(2S)-2-(4-ethoxybutanoylamino)pentanoic acid
CID 107564387
4-(4-ethoxybutanoylamino)-3-methylbutanoic acid
CID 81063028
(2R)-2-(4-ethoxybutanoylamino)-5-methoxy-5-oxopentanoic acid
CID 107820770
N-(1-cyanoethyl)-3-methoxy-3-methylbutanamide
CID 103020102
4-ethoxy-N-(2-hydroxyethyl)butanamide
CID 112728032

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanoethyl)-4-ethoxybutanamide?
The IUPAC name of N-(1-cyanoethyl)-4-ethoxybutanamide (CID 78989500) is N-(1-cyanoethyl)-4-ethoxybutanamide.
What is the SMILES notation for N-(1-cyanoethyl)-4-ethoxybutanamide?
The canonical SMILES for N-(1-cyanoethyl)-4-ethoxybutanamide is CCOCCCC(=O)NC(C)C#N.
What is the InChIKey of N-(1-cyanoethyl)-4-ethoxybutanamide?
The InChIKey is HJOVKRWDMPYXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2/c1-3-13-6-4-5-9(12)11-8(2)7-10/h8H,3-6H2,1-2H3,(H,11,12).
What are the key properties of N-(1-cyanoethyl)-4-ethoxybutanamide?
N-(1-cyanoethyl)-4-ethoxybutanamide has a molecular weight of 184.24 g/mol, XLogP of 0.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanoethyl)-4-ethoxybutanamide is sourced from PubChem (CID 78989500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).