[4-[butoxycarbonyl(methyl)amino]-2,3,6-trimethylphenyl] acetate

C17H25NO4 — CID 140978256

IUPAC[4-[butoxycarbonyl(methyl)amino]-2,3,6-trimethylphenyl] acetate
SMILESCCCCOC(=O)N(C)c1cc(C)c(OC(C)=O)c(C)c1C
InChIInChI=1S/C17H25NO4/c1-7-8-9-21-17(20)18(6)15-10-11(2)16(22-14(5)19)13(4)12(15)3/h10H,7-9H2,1-6H3
InChIKeyCJNZMRHXIISKRC-UHFFFAOYSA-N
MW307.39 g/mol
LogP3.91
Rot. Bonds5

About [4-[butoxycarbonyl(methyl)amino]-2,3,6-trimethylphenyl] acetate

[4-[butoxycarbonyl(methyl)amino]-2,3,6-trimethylphenyl] acetate (PubChem CID 140978256) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is [4-[butoxycarbonyl(methyl)amino]-2,3,6-trimethylphenyl] acetate.

Molecular Properties

Compound Name[4-[butoxycarbonyl(methyl)amino]-2,3,6-trimethylphenyl] acetate
PubChem CID140978256
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name[4-[butoxycarbonyl(methyl)amino]-2,3,6-trimethylphenyl] acetate
SMILESCCCCOC(=O)N(C)c1cc(C)c(OC(C)=O)c(C)c1C
InChIInChI=1S/C17H25NO4/c1-7-8-9-21-17(20)18(6)15-10-11(2)16(22-14(5)19)13(4)12(15)3/h10H,7-9H2,1-6H3
InChIKeyCJNZMRHXIISKRC-UHFFFAOYSA-N
XLogP3.91
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-butoxy-3,5-dimethylphenyl) acetate
CID 91036893
(4-amino-2,3,6-trimethylphenyl) acetate
CID 87545490
(4-butyl-2,6-dimethylphenyl) acetate
CID 66815406
(4-butoxy-2,3-dimethoxy-6,7-dimethylnaphthalen-1-yl) acetate
CID 149158265
(3-amino-2,4,6-trimethylphenyl) acetate
CID 10797860
butyl N-[4-amino-6-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate
CID 175744667
ethyl 2-(4-methoxy-N,2,3,5-tetramethylanilino)acetate
CID 115257305
2-(4-methoxy-N,2,3,5-tetramethylanilino)-2-oxoacetic acid
CID 115141236
[4-tert-butyl-2-[ethoxycarbonyl(ethyl)amino]-6-methylphenyl] acetate
CID 134519998
(4-acetyloxy-2,5-dibutoxyphenyl) acetate
CID 101485815
CID 159701402
CID 159701402
CID 159328585
CID 159328585

Frequently Asked Questions

What is the IUPAC name of [4-[butoxycarbonyl(methyl)amino]-2,3,6-trimethylphenyl] acetate?
The IUPAC name of [4-[butoxycarbonyl(methyl)amino]-2,3,6-trimethylphenyl] acetate (CID 140978256) is [4-[butoxycarbonyl(methyl)amino]-2,3,6-trimethylphenyl] acetate.
What is the SMILES notation for [4-[butoxycarbonyl(methyl)amino]-2,3,6-trimethylphenyl] acetate?
The canonical SMILES for [4-[butoxycarbonyl(methyl)amino]-2,3,6-trimethylphenyl] acetate is CCCCOC(=O)N(C)c1cc(C)c(OC(C)=O)c(C)c1C.
What is the InChIKey of [4-[butoxycarbonyl(methyl)amino]-2,3,6-trimethylphenyl] acetate?
The InChIKey is CJNZMRHXIISKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-7-8-9-21-17(20)18(6)15-10-11(2)16(22-14(5)19)13(4)12(15)3/h10H,7-9H2,1-6H3.
What are the key properties of [4-[butoxycarbonyl(methyl)amino]-2,3,6-trimethylphenyl] acetate?
[4-[butoxycarbonyl(methyl)amino]-2,3,6-trimethylphenyl] acetate has a molecular weight of 307.39 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[butoxycarbonyl(methyl)amino]-2,3,6-trimethylphenyl] acetate is sourced from PubChem (CID 140978256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).