2-[4-(cyanomethyl)phenoxy]-N-(3-cyanopropyl)acetamide

C14H15N3O2 — CID 75454453

IUPAC2-[4-(cyanomethyl)phenoxy]-N-(3-cyanopropyl)acetamide
SMILESN#CCCCNC(=O)COc1ccc(CC#N)cc1
InChIInChI=1S/C14H15N3O2/c15-8-1-2-10-17-14(18)11-19-13-5-3-12(4-6-13)7-9-16/h3-6H,1-2,7,10-11H2,(H,17,18)
InChIKeyXSYZZDHMESSZGV-UHFFFAOYSA-N
MW257.29 g/mol
LogP1.55
Rot. Bonds7

About 2-[4-(cyanomethyl)phenoxy]-N-(3-cyanopropyl)acetamide

2-[4-(cyanomethyl)phenoxy]-N-(3-cyanopropyl)acetamide (PubChem CID 75454453) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is 2-[4-(cyanomethyl)phenoxy]-N-(3-cyanopropyl)acetamide.

Molecular Properties

Compound Name2-[4-(cyanomethyl)phenoxy]-N-(3-cyanopropyl)acetamide
PubChem CID75454453
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name2-[4-(cyanomethyl)phenoxy]-N-(3-cyanopropyl)acetamide
SMILESN#CCCCNC(=O)COc1ccc(CC#N)cc1
InChIInChI=1S/C14H15N3O2/c15-8-1-2-10-17-14(18)11-19-13-5-3-12(4-6-13)7-9-16/h3-6H,1-2,7,10-11H2,(H,17,18)
InChIKeyXSYZZDHMESSZGV-UHFFFAOYSA-N
XLogP1.55
TPSA85.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenoxy)-N-(3-cyanopropyl)acetamide
CID 62668489
2-[4-(cyanomethyl)phenoxy]-N-ethylacetamide
CID 24702557
2-[4-(cyanomethyl)phenoxy]-N-[3-(1-phenylethoxy)propyl]acetamide
CID 60513974
2-[4-[(tert-butylamino)methyl]phenoxy]-N-(2-cyanoethyl)acetamide
CID 63062702
2-chloro-N-[2-[4-(cyanomethyl)phenoxy]ethyl]acetamide
CID 146086113
2-[4-[(1R)-1-aminoethyl]phenoxy]-N-(2-cyanoethyl)acetamide
CID 78933215
2-[4-(cyanomethyl)phenoxy]-N-(4-cyanophenyl)acetamide
CID 43824284
2-(4-cyanophenoxy)-N-(4-methylpentyl)acetamide
CID 32613683
N-[4-(cyanomethyl)phenyl]-2-(4-nitrophenoxy)acetamide
CID 674702
2-[4-[(1S)-1-aminopropyl]phenoxy]-N-(2-cyanoethyl)acetamide
CID 78936989
N-[4-(cyanomethyl)phenyl]-2-[(2-phenoxyacetyl)amino]acetamide
CID 9259898
N-(3-cyanopropyl)-3-phenoxypropanamide
CID 62666822

Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyanomethyl)phenoxy]-N-(3-cyanopropyl)acetamide?
The IUPAC name of 2-[4-(cyanomethyl)phenoxy]-N-(3-cyanopropyl)acetamide (CID 75454453) is 2-[4-(cyanomethyl)phenoxy]-N-(3-cyanopropyl)acetamide.
What is the SMILES notation for 2-[4-(cyanomethyl)phenoxy]-N-(3-cyanopropyl)acetamide?
The canonical SMILES for 2-[4-(cyanomethyl)phenoxy]-N-(3-cyanopropyl)acetamide is N#CCCCNC(=O)COc1ccc(CC#N)cc1.
What is the InChIKey of 2-[4-(cyanomethyl)phenoxy]-N-(3-cyanopropyl)acetamide?
The InChIKey is XSYZZDHMESSZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c15-8-1-2-10-17-14(18)11-19-13-5-3-12(4-6-13)7-9-16/h3-6H,1-2,7,10-11H2,(H,17,18).
What are the key properties of 2-[4-(cyanomethyl)phenoxy]-N-(3-cyanopropyl)acetamide?
2-[4-(cyanomethyl)phenoxy]-N-(3-cyanopropyl)acetamide has a molecular weight of 257.29 g/mol, XLogP of 1.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyanomethyl)phenoxy]-N-(3-cyanopropyl)acetamide is sourced from PubChem (CID 75454453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).