[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate

C21H22N2O4 — CID 8947436

IUPAC[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate
SMILESCc1cccc(OCCCC(=O)OCC(=O)Nc2ccc(CC#N)cc2)c1
InChIInChI=1S/C21H22N2O4/c1-16-4-2-5-19(14-16)26-13-3-6-21(25)27-15-20(24)23-18-9-7-17(8-10-18)11-12-22/h2,4-5,7-10,14H,3,6,11,13,15H2,1H3,(H,23,24)
InChIKeyIDGJFVXBNSYNCJ-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.40
Rot. Bonds9

About [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate

[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate (PubChem CID 8947436) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate.

Molecular Properties

Compound Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate
PubChem CID8947436
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate
SMILESCc1cccc(OCCCC(=O)OCC(=O)Nc2ccc(CC#N)cc2)c1
InChIInChI=1S/C21H22N2O4/c1-16-4-2-5-19(14-16)26-13-3-6-21(25)27-15-20(24)23-18-9-7-17(8-10-18)11-12-22/h2,4-5,7-10,14H,3,6,11,13,15H2,1H3,(H,23,24)
InChIKeyIDGJFVXBNSYNCJ-UHFFFAOYSA-N
XLogP3.40
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate with MolForge

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Related Compounds

[2-(3-acetamidoanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7147989
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7148015
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate
CID 7604984
[2-(3-chloroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7167454
[2-(3-methylanilino)-2-oxoethyl] 4-(3-bromophenoxy)butanoate
CID 7212127
[2-(3-nitroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7167500
[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 55306733
[2-(3,4-difluoroanilino)-2-oxoethyl] 3-(3-methylphenoxy)propanoate
CID 9139425
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7148116
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7148014
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-methylpentanoate
CID 8957073
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7147965

Frequently Asked Questions

What is the IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate?
The IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate (CID 8947436) is [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate.
What is the SMILES notation for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate?
The canonical SMILES for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate is Cc1cccc(OCCCC(=O)OCC(=O)Nc2ccc(CC#N)cc2)c1.
What is the InChIKey of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate?
The InChIKey is IDGJFVXBNSYNCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-16-4-2-5-19(14-16)26-13-3-6-21(25)27-15-20(24)23-18-9-7-17(8-10-18)11-12-22/h2,4-5,7-10,14H,3,6,11,13,15H2,1H3,(H,23,24).
What are the key properties of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate?
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate has a molecular weight of 366.42 g/mol, XLogP of 3.40, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate is sourced from PubChem (CID 8947436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).