2-cyano-N-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-3-oxobutanamide

C16H20N2O5 — CID 54016391

IUPAC2-cyano-N-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-3-oxobutanamide
SMILESCOCCOCCOc1ccc(NC(=O)C(C#N)C(C)=O)cc1
InChIInChI=1S/C16H20N2O5/c1-12(19)15(11-17)16(20)18-13-3-5-14(6-4-13)23-10-9-22-8-7-21-2/h3-6,15H,7-10H2,1-2H3,(H,18,20)
InChIKeyKVXQRNFBYYMFHX-UHFFFAOYSA-N
MW320.35 g/mol
LogP1.40
Rot. Bonds10

About 2-cyano-N-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-3-oxobutanamide

2-cyano-N-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-3-oxobutanamide (PubChem CID 54016391) has the molecular formula C16H20N2O5 and a molecular weight of 320.35 g/mol. Its IUPAC name is 2-cyano-N-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-3-oxobutanamide.

Molecular Properties

Compound Name2-cyano-N-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-3-oxobutanamide
PubChem CID54016391
Molecular FormulaC16H20N2O5
Molecular Weight320.35 g/mol
Exact Mass320.14
IUPAC Name2-cyano-N-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-3-oxobutanamide
SMILESCOCCOCCOc1ccc(NC(=O)C(C#N)C(C)=O)cc1
InChIInChI=1S/C16H20N2O5/c1-12(19)15(11-17)16(20)18-13-3-5-14(6-4-13)23-10-9-22-8-7-21-2/h3-6,15H,7-10H2,1-2H3,(H,18,20)
InChIKeyKVXQRNFBYYMFHX-UHFFFAOYSA-N
XLogP1.40
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[4-(2-methoxyethoxy)phenyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119723429
methyl N-[4-(2-methoxyethoxy)phenyl]carbamate
CID 110777023
N-[4-[2-(4-cyanophenoxy)ethoxy]phenyl]acetamide
CID 51142297
(2R)-2-cyano-3-oxo-N-[4-(trifluoromethyl)phenyl]butanamide
CID 155903757
4-(2-methoxyethoxy)-N-[4-(2-methoxyethoxy)phenyl]benzamide
CID 15943272
4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzonitrile
CID 177395107
4-[2-(2-methoxyethoxy)ethoxy]benzonitrile
CID 43289507
N-[4-(2-(113C)ethoxyethoxy)phenyl]acetamide
CID 54301804
2-amino-N-[4-(2-methoxyethoxy)phenyl]pentanamide;hydrochloride
CID 119289402
2-cyano-3-oxo-3-[4-(2-phenoxyethoxy)phenyl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 57120566
methyl 4-[[4-(2-methoxyethoxy)phenyl]carbamoyl]benzoate
CID 17178280
methyl 4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate
CID 104560522

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-3-oxobutanamide?
The IUPAC name of 2-cyano-N-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-3-oxobutanamide (CID 54016391) is 2-cyano-N-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-3-oxobutanamide.
What is the SMILES notation for 2-cyano-N-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-3-oxobutanamide?
The canonical SMILES for 2-cyano-N-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-3-oxobutanamide is COCCOCCOc1ccc(NC(=O)C(C#N)C(C)=O)cc1.
What is the InChIKey of 2-cyano-N-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-3-oxobutanamide?
The InChIKey is KVXQRNFBYYMFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-12(19)15(11-17)16(20)18-13-3-5-14(6-4-13)23-10-9-22-8-7-21-2/h3-6,15H,7-10H2,1-2H3,(H,18,20).
What are the key properties of 2-cyano-N-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-3-oxobutanamide?
2-cyano-N-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-3-oxobutanamide has a molecular weight of 320.35 g/mol, XLogP of 1.40, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-3-oxobutanamide is sourced from PubChem (CID 54016391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).