3-phenylpropyl 5-[4-(2-ethoxyethoxy)anilino]-5-oxopentanoate

C24H31NO5 — CID 17130608

IUPAC3-phenylpropyl 5-[4-(2-ethoxyethoxy)anilino]-5-oxopentanoate
SMILESCCOCCOc1ccc(NC(=O)CCCC(=O)OCCCc2ccccc2)cc1
InChIInChI=1S/C24H31NO5/c1-2-28-18-19-29-22-15-13-21(14-16-22)25-23(26)11-6-12-24(27)30-17-7-10-20-8-4-3-5-9-20/h3-5,8-9,13-16H,2,6-7,10-12,17-19H2,1H3,(H,25,26)
InChIKeyXVWPCMSAPAXSPN-UHFFFAOYSA-N
MW413.51 g/mol
LogP4.39
Rot. Bonds14

About 3-phenylpropyl 5-[4-(2-ethoxyethoxy)anilino]-5-oxopentanoate

3-phenylpropyl 5-[4-(2-ethoxyethoxy)anilino]-5-oxopentanoate (PubChem CID 17130608) has the molecular formula C24H31NO5 and a molecular weight of 413.51 g/mol. Its IUPAC name is 3-phenylpropyl 5-[4-(2-ethoxyethoxy)anilino]-5-oxopentanoate.

Molecular Properties

Compound Name3-phenylpropyl 5-[4-(2-ethoxyethoxy)anilino]-5-oxopentanoate
PubChem CID17130608
Molecular FormulaC24H31NO5
Molecular Weight413.51 g/mol
Exact Mass413.22
IUPAC Name3-phenylpropyl 5-[4-(2-ethoxyethoxy)anilino]-5-oxopentanoate
SMILESCCOCCOc1ccc(NC(=O)CCCC(=O)OCCCc2ccccc2)cc1
InChIInChI=1S/C24H31NO5/c1-2-28-18-19-29-22-15-13-21(14-16-22)25-23(26)11-6-12-24(27)30-17-7-10-20-8-4-3-5-9-20/h3-5,8-9,13-16H,2,6-7,10-12,17-19H2,1H3,(H,25,26)
InChIKeyXVWPCMSAPAXSPN-UHFFFAOYSA-N
XLogP4.39
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
N-[4-(2-ethoxyethoxy)phenyl]-2-[4-(3-phenylpropoxy)anilino]acetamide
CID 54825460
3-phenylpropyl 5-(4-cyanoanilino)-5-oxopentanoate
CID 4923695
3-phenylpropyl 4-(4-methoxyanilino)-4-oxobutanoate
CID 4934277
2-[2-(2-ethoxyethoxy)anilino]-N-[4-(3-phenylpropoxy)phenyl]acetamide
CID 54827411
3-phenylpropyl 5-oxo-5-[3-(3-phenylpropoxy)anilino]pentanoate
CID 17133251
3-phenylpropyl 5-(3,5-dimethylanilino)-5-oxopentanoate
CID 4923730
3-phenylpropyl 5-[4-[(2-methylbenzoyl)amino]anilino]-5-oxopentanoate
CID 17251597
2-phenylethyl 4-(4-hexoxyanilino)-4-oxobutanoate
CID 4939403
N,N'-bis[4-(2-phenylethoxy)phenyl]nonanediamide
CID 17067257
3-phenylpropyl 5-oxo-5-[3-(3-phenylpropanoylamino)anilino]pentanoate
CID 17222891
[2-(4-butylanilino)-2-oxoethyl] 4-phenoxybutanoate
CID 7729358

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 5-[4-(2-ethoxyethoxy)anilino]-5-oxopentanoate?
The IUPAC name of 3-phenylpropyl 5-[4-(2-ethoxyethoxy)anilino]-5-oxopentanoate (CID 17130608) is 3-phenylpropyl 5-[4-(2-ethoxyethoxy)anilino]-5-oxopentanoate.
What is the SMILES notation for 3-phenylpropyl 5-[4-(2-ethoxyethoxy)anilino]-5-oxopentanoate?
The canonical SMILES for 3-phenylpropyl 5-[4-(2-ethoxyethoxy)anilino]-5-oxopentanoate is CCOCCOc1ccc(NC(=O)CCCC(=O)OCCCc2ccccc2)cc1.
What is the InChIKey of 3-phenylpropyl 5-[4-(2-ethoxyethoxy)anilino]-5-oxopentanoate?
The InChIKey is XVWPCMSAPAXSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO5/c1-2-28-18-19-29-22-15-13-21(14-16-22)25-23(26)11-6-12-24(27)30-17-7-10-20-8-4-3-5-9-20/h3-5,8-9,13-16H,2,6-7,10-12,17-19H2,1H3,(H,25,26).
What are the key properties of 3-phenylpropyl 5-[4-(2-ethoxyethoxy)anilino]-5-oxopentanoate?
3-phenylpropyl 5-[4-(2-ethoxyethoxy)anilino]-5-oxopentanoate has a molecular weight of 413.51 g/mol, XLogP of 4.39, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 5-[4-(2-ethoxyethoxy)anilino]-5-oxopentanoate is sourced from PubChem (CID 17130608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).