[2-(4-butylanilino)-2-oxoethyl] 4-phenoxybutanoate

C22H27NO4 — CID 7729358

IUPAC[2-(4-butylanilino)-2-oxoethyl] 4-phenoxybutanoate
SMILESCCCCc1ccc(NC(=O)COC(=O)CCCOc2ccccc2)cc1
InChIInChI=1S/C22H27NO4/c1-2-3-8-18-12-14-19(15-13-18)23-21(24)17-27-22(25)11-7-16-26-20-9-5-4-6-10-20/h4-6,9-10,12-15H,2-3,7-8,11,16-17H2,1H3,(H,23,24)
InChIKeyKITNKOYKDOBCNY-UHFFFAOYSA-N
MW369.46 g/mol
LogP4.37
Rot. Bonds11

About [2-(4-butylanilino)-2-oxoethyl] 4-phenoxybutanoate

[2-(4-butylanilino)-2-oxoethyl] 4-phenoxybutanoate (PubChem CID 7729358) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is [2-(4-butylanilino)-2-oxoethyl] 4-phenoxybutanoate.

Molecular Properties

Compound Name[2-(4-butylanilino)-2-oxoethyl] 4-phenoxybutanoate
PubChem CID7729358
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name[2-(4-butylanilino)-2-oxoethyl] 4-phenoxybutanoate
SMILESCCCCc1ccc(NC(=O)COC(=O)CCCOc2ccccc2)cc1
InChIInChI=1S/C22H27NO4/c1-2-3-8-18-12-14-19(15-13-18)23-21(24)17-27-22(25)11-7-16-26-20-9-5-4-6-10-20/h4-6,9-10,12-15H,2-3,7-8,11,16-17H2,1H3,(H,23,24)
InChIKeyKITNKOYKDOBCNY-UHFFFAOYSA-N
XLogP4.37
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 54.37
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

3-phenylpropyl 5-(4-heptoxyanilino)-5-oxopentanoate
CID 4951564
(2-anilino-2-oxoethyl) 4-(4-methylphenoxy)butanoate
CID 7147829
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-phenoxybutanoate
CID 7185737
[2-oxo-2-(4-phenylanilino)ethyl] pentanoate
CID 2628922
2-phenylethyl 4-(4-hexoxyanilino)-4-oxobutanoate
CID 4939403
[2-(4-butylanilino)-2-oxoethyl] 2-(2-methoxyphenoxy)acetate
CID 2116755
[2-(3-methoxyanilino)-2-oxoethyl] 4-phenoxybutanoate
CID 2588862
[2-(4-tert-butylanilino)-2-oxoethyl] 3-phenoxypropanoate
CID 7841562
N-(4-butylphenyl)-3-(4-ethylphenoxy)propanamide
CID 108795729
[2-(4-butylanilino)-2-oxoethyl] (2S)-2-hydroxy-2-phenylacetate
CID 7834240
N-(4-pentylphenyl)-2-[(2-phenoxyacetyl)amino]acetamide
CID 26776941
[2-(4-butylanilino)-2-oxoethyl] 2-(2-methoxyphenyl)acetate
CID 71820795

Frequently Asked Questions

What is the IUPAC name of [2-(4-butylanilino)-2-oxoethyl] 4-phenoxybutanoate?
The IUPAC name of [2-(4-butylanilino)-2-oxoethyl] 4-phenoxybutanoate (CID 7729358) is [2-(4-butylanilino)-2-oxoethyl] 4-phenoxybutanoate.
What is the SMILES notation for [2-(4-butylanilino)-2-oxoethyl] 4-phenoxybutanoate?
The canonical SMILES for [2-(4-butylanilino)-2-oxoethyl] 4-phenoxybutanoate is CCCCc1ccc(NC(=O)COC(=O)CCCOc2ccccc2)cc1.
What is the InChIKey of [2-(4-butylanilino)-2-oxoethyl] 4-phenoxybutanoate?
The InChIKey is KITNKOYKDOBCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4/c1-2-3-8-18-12-14-19(15-13-18)23-21(24)17-27-22(25)11-7-16-26-20-9-5-4-6-10-20/h4-6,9-10,12-15H,2-3,7-8,11,16-17H2,1H3,(H,23,24).
What are the key properties of [2-(4-butylanilino)-2-oxoethyl] 4-phenoxybutanoate?
[2-(4-butylanilino)-2-oxoethyl] 4-phenoxybutanoate has a molecular weight of 369.46 g/mol, XLogP of 4.37, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-butylanilino)-2-oxoethyl] 4-phenoxybutanoate is sourced from PubChem (CID 7729358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).