[2-(4-tert-butylanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)propanoate

C23H29NO5 — CID 40628747

IUPAC[2-(4-tert-butylanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)propanoate
SMILESCOc1ccc(CCC(=O)OCC(=O)Nc2ccc(C(C)(C)C)cc2)cc1OC
InChIInChI=1S/C23H29NO5/c1-23(2,3)17-8-10-18(11-9-17)24-21(25)15-29-22(26)13-7-16-6-12-19(27-4)20(14-16)28-5/h6,8-12,14H,7,13,15H2,1-5H3,(H,24,25)
InChIKeyIZGJDSZKQXWEAJ-UHFFFAOYSA-N
MW399.49 g/mol
LogP4.12
Rot. Bonds8

About [2-(4-tert-butylanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)propanoate

[2-(4-tert-butylanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)propanoate (PubChem CID 40628747) has the molecular formula C23H29NO5 and a molecular weight of 399.49 g/mol. Its IUPAC name is [2-(4-tert-butylanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)propanoate.

Molecular Properties

Compound Name[2-(4-tert-butylanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)propanoate
PubChem CID40628747
Molecular FormulaC23H29NO5
Molecular Weight399.49 g/mol
Exact Mass399.20
IUPAC Name[2-(4-tert-butylanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)propanoate
SMILESCOc1ccc(CCC(=O)OCC(=O)Nc2ccc(C(C)(C)C)cc2)cc1OC
InChIInChI=1S/C23H29NO5/c1-23(2,3)17-8-10-18(11-9-17)24-21(25)15-29-22(26)13-7-16-6-12-19(27-4)20(14-16)28-5/h6,8-12,14H,7,13,15H2,1-5H3,(H,24,25)
InChIKeyIZGJDSZKQXWEAJ-UHFFFAOYSA-N
XLogP4.12
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(4-tert-butylanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)propanoate with MolForge

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Related Compounds

N-(4-tert-butylphenyl)-2-(3,4-dimethoxyphenyl)acetamide
CID 7741769
3-(4-tert-butylphenyl)-N-(3,4-dimethoxyphenyl)propanamide
CID 19221168
butyl 4-[[2-[3-(3,4-dimethoxyphenyl)propanoyloxy]acetyl]amino]benzoate
CID 29199685
[2-(4-acetylanilino)-2-oxoethyl] 3-(4-tert-butylphenyl)propanoate
CID 8506747
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-(3,4-dimethoxyphenyl)propanoate
CID 8809078
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-tert-butylbenzoate
CID 7814936
N-(4-tert-butylphenyl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 7914234
[2-(4-carbamoylanilino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 7766635
[2-(benzylamino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)propanoate
CID 55325328
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)propanoate
CID 35987719
4-[3-(3,4-dimethoxyphenyl)propanoylamino]-N-hydroxybenzamide
CID 44516409
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-(3,4-dimethoxyphenyl)propanoate
CID 5196396

Frequently Asked Questions

What is the IUPAC name of [2-(4-tert-butylanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)propanoate?
The IUPAC name of [2-(4-tert-butylanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)propanoate (CID 40628747) is [2-(4-tert-butylanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)propanoate.
What is the SMILES notation for [2-(4-tert-butylanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)propanoate?
The canonical SMILES for [2-(4-tert-butylanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)propanoate is COc1ccc(CCC(=O)OCC(=O)Nc2ccc(C(C)(C)C)cc2)cc1OC.
What is the InChIKey of [2-(4-tert-butylanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)propanoate?
The InChIKey is IZGJDSZKQXWEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO5/c1-23(2,3)17-8-10-18(11-9-17)24-21(25)15-29-22(26)13-7-16-6-12-19(27-4)20(14-16)28-5/h6,8-12,14H,7,13,15H2,1-5H3,(H,24,25).
What are the key properties of [2-(4-tert-butylanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)propanoate?
[2-(4-tert-butylanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)propanoate has a molecular weight of 399.49 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-tert-butylanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)propanoate is sourced from PubChem (CID 40628747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).