[2-(4-tert-butylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate

C20H23NO4 — CID 7541303

IUPAC[2-(4-tert-butylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
SMILESCC(C)(C)c1ccc(NC(=O)COC(=O)c2ccc(CO)cc2)cc1
InChIInChI=1S/C20H23NO4/c1-20(2,3)16-8-10-17(11-9-16)21-18(23)13-25-19(24)15-6-4-14(12-22)5-7-15/h4-11,22H,12-13H2,1-3H3,(H,21,23)
InChIKeyIRVNOUUOUHWGFU-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.27
Rot. Bonds5

About [2-(4-tert-butylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate

[2-(4-tert-butylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate (PubChem CID 7541303) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is [2-(4-tert-butylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate.

Molecular Properties

Compound Name[2-(4-tert-butylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
PubChem CID7541303
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name[2-(4-tert-butylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
SMILESCC(C)(C)c1ccc(NC(=O)COC(=O)c2ccc(CO)cc2)cc1
InChIInChI=1S/C20H23NO4/c1-20(2,3)16-8-10-17(11-9-16)21-18(23)13-25-19(24)15-6-4-14(12-22)5-7-15/h4-11,22H,12-13H2,1-3H3,(H,21,23)
InChIKeyIRVNOUUOUHWGFU-UHFFFAOYSA-N
XLogP3.27
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-carbamoylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2538421
[2-(4-tert-butylanilino)-2-oxoethyl] 3,4-dichlorobenzoate
CID 2535262
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-tert-butylbenzoate
CID 7814936
[2-(4-acetamidoanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 7654344
[2-(4-tert-butylanilino)-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 7647754
[2-(3-acetamidoanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 8524816
[2-(4-tert-butylanilino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 8528824
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-(methoxymethyl)benzoate
CID 7588473
[2-(3-acetylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2538231
[2-(3-ethylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 7501317
ethyl 4-[[2-(4-tert-butylphenoxy)acetyl]amino]benzoate
CID 3274519
[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 8845504

Frequently Asked Questions

What is the IUPAC name of [2-(4-tert-butylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate?
The IUPAC name of [2-(4-tert-butylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate (CID 7541303) is [2-(4-tert-butylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate.
What is the SMILES notation for [2-(4-tert-butylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate?
The canonical SMILES for [2-(4-tert-butylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate is CC(C)(C)c1ccc(NC(=O)COC(=O)c2ccc(CO)cc2)cc1.
What is the InChIKey of [2-(4-tert-butylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate?
The InChIKey is IRVNOUUOUHWGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-20(2,3)16-8-10-17(11-9-16)21-18(23)13-25-19(24)15-6-4-14(12-22)5-7-15/h4-11,22H,12-13H2,1-3H3,(H,21,23).
What are the key properties of [2-(4-tert-butylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate?
[2-(4-tert-butylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate has a molecular weight of 341.41 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-tert-butylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate is sourced from PubChem (CID 7541303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).