[3-(2,4,4-trimethylpentan-2-ylcarbamoylamino)phenyl] acetate

C17H26N2O3 — CID 108865245

IUPAC[3-(2,4,4-trimethylpentan-2-ylcarbamoylamino)phenyl] acetate
SMILESCC(=O)Oc1cccc(NC(=O)NC(C)(C)CC(C)(C)C)c1
InChIInChI=1S/C17H26N2O3/c1-12(20)22-14-9-7-8-13(10-14)18-15(21)19-17(5,6)11-16(2,3)4/h7-10H,11H2,1-6H3,(H2,18,19,21)
InChIKeyPWNTVOMIIDDMLH-UHFFFAOYSA-N
MW306.41 g/mol
LogP3.95
Rot. Bonds4

About [3-(2,4,4-trimethylpentan-2-ylcarbamoylamino)phenyl] acetate

[3-(2,4,4-trimethylpentan-2-ylcarbamoylamino)phenyl] acetate (PubChem CID 108865245) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is [3-(2,4,4-trimethylpentan-2-ylcarbamoylamino)phenyl] acetate.

Molecular Properties

Compound Name[3-(2,4,4-trimethylpentan-2-ylcarbamoylamino)phenyl] acetate
PubChem CID108865245
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Name[3-(2,4,4-trimethylpentan-2-ylcarbamoylamino)phenyl] acetate
SMILESCC(=O)Oc1cccc(NC(=O)NC(C)(C)CC(C)(C)C)c1
InChIInChI=1S/C17H26N2O3/c1-12(20)22-14-9-7-8-13(10-14)18-15(21)19-17(5,6)11-16(2,3)4/h7-10H,11H2,1-6H3,(H2,18,19,21)
InChIKeyPWNTVOMIIDDMLH-UHFFFAOYSA-N
XLogP3.95
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-(2,4,4-trimethylpentan-2-ylcarbamothioylamino)phenyl] N-methylcarbamate
CID 88777476
[3-(2-acetamidoethylcarbamoylamino)phenyl] acetate
CID 108865308
[3-[(4-ethoxyphenyl)carbamoylamino]phenyl] acetate
CID 108865154
[3-[(4-phenoxyphenyl)carbamoylamino]phenyl] acetate
CID 108865140
[3-[(2-hydroxyphenyl)carbamoylamino]phenyl] acetate
CID 108865153
[3-(pyrimidin-2-ylcarbamoylamino)phenyl] acetate
CID 108865196
[3-(cyclododecylcarbamoylamino)phenyl] acetate
CID 108865173
[3-(cycloheptylcarbamoylamino)phenyl] acetate
CID 108865301
2-[(3-acetyloxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 108865131
1-(3-ethoxyphenyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea
CID 75424341
[3-(3-methoxypropylcarbamoylamino)phenyl] acetate
CID 108865105
[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl] acetate
CID 108865068

Frequently Asked Questions

What is the IUPAC name of [3-(2,4,4-trimethylpentan-2-ylcarbamoylamino)phenyl] acetate?
The IUPAC name of [3-(2,4,4-trimethylpentan-2-ylcarbamoylamino)phenyl] acetate (CID 108865245) is [3-(2,4,4-trimethylpentan-2-ylcarbamoylamino)phenyl] acetate.
What is the SMILES notation for [3-(2,4,4-trimethylpentan-2-ylcarbamoylamino)phenyl] acetate?
The canonical SMILES for [3-(2,4,4-trimethylpentan-2-ylcarbamoylamino)phenyl] acetate is CC(=O)Oc1cccc(NC(=O)NC(C)(C)CC(C)(C)C)c1.
What is the InChIKey of [3-(2,4,4-trimethylpentan-2-ylcarbamoylamino)phenyl] acetate?
The InChIKey is PWNTVOMIIDDMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-12(20)22-14-9-7-8-13(10-14)18-15(21)19-17(5,6)11-16(2,3)4/h7-10H,11H2,1-6H3,(H2,18,19,21).
What are the key properties of [3-(2,4,4-trimethylpentan-2-ylcarbamoylamino)phenyl] acetate?
[3-(2,4,4-trimethylpentan-2-ylcarbamoylamino)phenyl] acetate has a molecular weight of 306.41 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,4,4-trimethylpentan-2-ylcarbamoylamino)phenyl] acetate is sourced from PubChem (CID 108865245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).