[2-(4-butylanilino)-2-oxoethyl] 2-(3,4-diethoxyphenyl)acetate

C24H31NO5 — CID 71823001

IUPAC[2-(4-butylanilino)-2-oxoethyl] 2-(3,4-diethoxyphenyl)acetate
SMILESCCCCc1ccc(NC(=O)COC(=O)Cc2ccc(OCC)c(OCC)c2)cc1
InChIInChI=1S/C24H31NO5/c1-4-7-8-18-9-12-20(13-10-18)25-23(26)17-30-24(27)16-19-11-14-21(28-5-2)22(15-19)29-6-3/h9-15H,4-8,16-17H2,1-3H3,(H,25,26)
InChIKeyMKQINEJMXDJIEL-UHFFFAOYSA-N
MW413.51 g/mol
LogP4.55
Rot. Bonds12

About [2-(4-butylanilino)-2-oxoethyl] 2-(3,4-diethoxyphenyl)acetate

[2-(4-butylanilino)-2-oxoethyl] 2-(3,4-diethoxyphenyl)acetate (PubChem CID 71823001) has the molecular formula C24H31NO5 and a molecular weight of 413.51 g/mol. Its IUPAC name is [2-(4-butylanilino)-2-oxoethyl] 2-(3,4-diethoxyphenyl)acetate.

Molecular Properties

Compound Name[2-(4-butylanilino)-2-oxoethyl] 2-(3,4-diethoxyphenyl)acetate
PubChem CID71823001
Molecular FormulaC24H31NO5
Molecular Weight413.51 g/mol
Exact Mass413.22
IUPAC Name[2-(4-butylanilino)-2-oxoethyl] 2-(3,4-diethoxyphenyl)acetate
SMILESCCCCc1ccc(NC(=O)COC(=O)Cc2ccc(OCC)c(OCC)c2)cc1
InChIInChI=1S/C24H31NO5/c1-4-7-8-18-9-12-20(13-10-18)25-23(26)17-30-24(27)16-19-11-14-21(28-5-2)22(15-19)29-6-3/h9-15H,4-8,16-17H2,1-3H3,(H,25,26)
InChIKeyMKQINEJMXDJIEL-UHFFFAOYSA-N
XLogP4.55
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-(3,4-diethoxyphenyl)acetate
CID 71823029
[2-(3,5-dichloroanilino)-2-oxoethyl] 2-(3,4-diethoxyphenyl)acetate
CID 71822991
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(4-hydroxyphenyl)acetate
CID 8672049
[2-(3-ethylanilino)-2-oxoethyl] 2-(3,4-diethoxyphenyl)acetate
CID 71823037
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 7705523
[2-(2-methylanilino)-2-oxoethyl] 2-(3,4-diethoxyphenyl)acetate
CID 71823053
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2-(3,4-diethoxyphenyl)acetate
CID 993572
[2-(4-butylanilino)-2-oxoethyl] 2-(2-methoxyphenyl)acetate
CID 71820795
[2-(4-butylanilino)-2-oxoethyl] 2-(2-methoxyphenoxy)acetate
CID 2116755
[2-(2-methoxyanilino)-2-oxoethyl] 2-(3,4-diethoxyphenyl)acetate
CID 71823067
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-(3,4-diethoxyphenyl)acetate
CID 71823043
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-(3,4-diethoxyphenyl)acetate
CID 71823024

Frequently Asked Questions

What is the IUPAC name of [2-(4-butylanilino)-2-oxoethyl] 2-(3,4-diethoxyphenyl)acetate?
The IUPAC name of [2-(4-butylanilino)-2-oxoethyl] 2-(3,4-diethoxyphenyl)acetate (CID 71823001) is [2-(4-butylanilino)-2-oxoethyl] 2-(3,4-diethoxyphenyl)acetate.
What is the SMILES notation for [2-(4-butylanilino)-2-oxoethyl] 2-(3,4-diethoxyphenyl)acetate?
The canonical SMILES for [2-(4-butylanilino)-2-oxoethyl] 2-(3,4-diethoxyphenyl)acetate is CCCCc1ccc(NC(=O)COC(=O)Cc2ccc(OCC)c(OCC)c2)cc1.
What is the InChIKey of [2-(4-butylanilino)-2-oxoethyl] 2-(3,4-diethoxyphenyl)acetate?
The InChIKey is MKQINEJMXDJIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO5/c1-4-7-8-18-9-12-20(13-10-18)25-23(26)17-30-24(27)16-19-11-14-21(28-5-2)22(15-19)29-6-3/h9-15H,4-8,16-17H2,1-3H3,(H,25,26).
What are the key properties of [2-(4-butylanilino)-2-oxoethyl] 2-(3,4-diethoxyphenyl)acetate?
[2-(4-butylanilino)-2-oxoethyl] 2-(3,4-diethoxyphenyl)acetate has a molecular weight of 413.51 g/mol, XLogP of 4.55, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-butylanilino)-2-oxoethyl] 2-(3,4-diethoxyphenyl)acetate is sourced from PubChem (CID 71823001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).