[4-tert-butyl-2-[ethoxycarbonyl(ethyl)amino]-6-methylphenyl] acetate

C18H27NO4 — CID 134519998

IUPAC[4-tert-butyl-2-[ethoxycarbonyl(ethyl)amino]-6-methylphenyl] acetate
SMILESCCOC(=O)N(CC)c1cc(C(C)(C)C)cc(C)c1OC(C)=O
InChIInChI=1S/C18H27NO4/c1-8-19(17(21)22-9-2)15-11-14(18(5,6)7)10-12(3)16(15)23-13(4)20/h10-11H,8-9H2,1-7H3
InChIKeyPRJVXCZOENNJLN-UHFFFAOYSA-N
MW321.42 g/mol
LogP4.20
Rot. Bonds4

About [4-tert-butyl-2-[ethoxycarbonyl(ethyl)amino]-6-methylphenyl] acetate

[4-tert-butyl-2-[ethoxycarbonyl(ethyl)amino]-6-methylphenyl] acetate (PubChem CID 134519998) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is [4-tert-butyl-2-[ethoxycarbonyl(ethyl)amino]-6-methylphenyl] acetate.

Molecular Properties

Compound Name[4-tert-butyl-2-[ethoxycarbonyl(ethyl)amino]-6-methylphenyl] acetate
PubChem CID134519998
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name[4-tert-butyl-2-[ethoxycarbonyl(ethyl)amino]-6-methylphenyl] acetate
SMILESCCOC(=O)N(CC)c1cc(C(C)(C)C)cc(C)c1OC(C)=O
InChIInChI=1S/C18H27NO4/c1-8-19(17(21)22-9-2)15-11-14(18(5,6)7)10-12(3)16(15)23-13(4)20/h10-11H,8-9H2,1-7H3
InChIKeyPRJVXCZOENNJLN-UHFFFAOYSA-N
XLogP4.20
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

ethyl N-(4-tert-butyl-2,6-dimethylphenyl)-N-ethylcarbamate
CID 134283843
ethyl 2-(4-tert-butyl-2-methyl-6-sulfanylphenoxy)acetate
CID 58106112
ethyl acetate;6,10,20,24,31,35,45,49-octatert-butylpentadecacyclo[41.7.1.14,8.118,22.129,33.02,42.03,13.014,41.016,39.017,27.028,38.047,51.012,54.026,53.037,52]tetrapentaconta-1(51),2,4(54),5,7,9,11,13,16,18,20,22,24,26(53),27,29(52),30,32,34,36,38,41,43,45,47,49-hexacosaene-15,40-dione
CID 139148768
[4-tert-butyl-2-[ethoxycarbonyl(methyl)amino]phenyl] 2,2-dimethylpropanoate
CID 134520030
ethyl N-ethyl-N-[3-(trifluoromethyl)phenyl]carbamate
CID 66804011
[4-tert-butyl-2,6-di(propan-2-yl)phenyl] acetate
CID 613069
(4-tert-butyl-2-methyl-6-sulfanylphenyl) 3-oxobutanoate
CID 59083873
[4-[butoxycarbonyl(methyl)amino]-2,3,6-trimethylphenyl] acetate
CID 140978256
2-(5-tert-butyl-2-ethoxycarbonyloxy-3-methylphenyl)-4-chlorobenzoic acid
CID 141390385
butane;(4-tert-butyl-2-carboxyoxy-6-methylphenyl) hydrogen carbonate
CID 67234914
[4-tert-butyl-2,6-bis(ethenyl)phenyl] acetate
CID 102427830
[4-[2-[3,5-dimethyl-4-(2-methylbutan-2-yloxy)phenyl]-4-methylpentan-2-yl]-2,6-dimethylphenyl] acetate
CID 88985536

Frequently Asked Questions

What is the IUPAC name of [4-tert-butyl-2-[ethoxycarbonyl(ethyl)amino]-6-methylphenyl] acetate?
The IUPAC name of [4-tert-butyl-2-[ethoxycarbonyl(ethyl)amino]-6-methylphenyl] acetate (CID 134519998) is [4-tert-butyl-2-[ethoxycarbonyl(ethyl)amino]-6-methylphenyl] acetate.
What is the SMILES notation for [4-tert-butyl-2-[ethoxycarbonyl(ethyl)amino]-6-methylphenyl] acetate?
The canonical SMILES for [4-tert-butyl-2-[ethoxycarbonyl(ethyl)amino]-6-methylphenyl] acetate is CCOC(=O)N(CC)c1cc(C(C)(C)C)cc(C)c1OC(C)=O.
What is the InChIKey of [4-tert-butyl-2-[ethoxycarbonyl(ethyl)amino]-6-methylphenyl] acetate?
The InChIKey is PRJVXCZOENNJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4/c1-8-19(17(21)22-9-2)15-11-14(18(5,6)7)10-12(3)16(15)23-13(4)20/h10-11H,8-9H2,1-7H3.
What are the key properties of [4-tert-butyl-2-[ethoxycarbonyl(ethyl)amino]-6-methylphenyl] acetate?
[4-tert-butyl-2-[ethoxycarbonyl(ethyl)amino]-6-methylphenyl] acetate has a molecular weight of 321.42 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-tert-butyl-2-[ethoxycarbonyl(ethyl)amino]-6-methylphenyl] acetate is sourced from PubChem (CID 134519998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).