[3-(cyclododecylcarbamoylamino)phenyl] acetate

C21H32N2O3 — CID 108865173

IUPAC[3-(cyclododecylcarbamoylamino)phenyl] acetate
SMILESCC(=O)Oc1cccc(NC(=O)NC2CCCCCCCCCCC2)c1
InChIInChI=1S/C21H32N2O3/c1-17(24)26-20-15-11-14-19(16-20)23-21(25)22-18-12-9-7-5-3-2-4-6-8-10-13-18/h11,14-16,18H,2-10,12-13H2,1H3,(H2,22,23,25)
InChIKeyXRPKSDLCLFTFME-UHFFFAOYSA-N
MW360.50 g/mol
LogP5.41
Rot. Bonds3

About [3-(cyclododecylcarbamoylamino)phenyl] acetate

[3-(cyclododecylcarbamoylamino)phenyl] acetate (PubChem CID 108865173) has the molecular formula C21H32N2O3 and a molecular weight of 360.50 g/mol. Its IUPAC name is [3-(cyclododecylcarbamoylamino)phenyl] acetate.

Molecular Properties

Compound Name[3-(cyclododecylcarbamoylamino)phenyl] acetate
PubChem CID108865173
Molecular FormulaC21H32N2O3
Molecular Weight360.50 g/mol
Exact Mass360.24
IUPAC Name[3-(cyclododecylcarbamoylamino)phenyl] acetate
SMILESCC(=O)Oc1cccc(NC(=O)NC2CCCCCCCCCCC2)c1
InChIInChI=1S/C21H32N2O3/c1-17(24)26-20-15-11-14-19(16-20)23-21(25)22-18-12-9-7-5-3-2-4-6-8-10-13-18/h11,14-16,18H,2-10,12-13H2,1H3,(H2,22,23,25)
InChIKeyXRPKSDLCLFTFME-UHFFFAOYSA-N
XLogP5.41
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.50
LogP ≤ 55.41
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-(cycloheptylcarbamoylamino)phenyl] acetate
CID 108865301
1-cyclopentyl-3-(3-ethoxyphenyl)urea
CID 47264657
2-[3-(cyclohexylcarbamoylamino)phenoxy]acetic acid
CID 61057844
1-(3-methoxyphenyl)-3-[3-[(3-methoxyphenyl)carbamoylamino]cyclohexyl]urea
CID 10295162
2-(3-acetamidophenoxy)-N-(cyclohexylcarbamoyl)acetamide
CID 7698272
1-(3-aminophenyl)-3-cyclopentylurea
CID 29267368
1-cyclododecyl-3-(3-methylsulfanylphenyl)urea
CID 17087586
N-[3-(cycloheptylcarbamoylamino)phenyl]propanamide
CID 47033628
1-(3-tert-butylphenyl)-3-cyclopentylurea
CID 58646048
1-[3-(1-aminoethyl)phenyl]-3-cyclopentylurea
CID 61339811
1-[3-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-cyclohexylurea
CID 3032075
[3-(pyrimidin-2-ylcarbamoylamino)phenyl] acetate
CID 108865196

Frequently Asked Questions

What is the IUPAC name of [3-(cyclododecylcarbamoylamino)phenyl] acetate?
The IUPAC name of [3-(cyclododecylcarbamoylamino)phenyl] acetate (CID 108865173) is [3-(cyclododecylcarbamoylamino)phenyl] acetate.
What is the SMILES notation for [3-(cyclododecylcarbamoylamino)phenyl] acetate?
The canonical SMILES for [3-(cyclododecylcarbamoylamino)phenyl] acetate is CC(=O)Oc1cccc(NC(=O)NC2CCCCCCCCCCC2)c1.
What is the InChIKey of [3-(cyclododecylcarbamoylamino)phenyl] acetate?
The InChIKey is XRPKSDLCLFTFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O3/c1-17(24)26-20-15-11-14-19(16-20)23-21(25)22-18-12-9-7-5-3-2-4-6-8-10-13-18/h11,14-16,18H,2-10,12-13H2,1H3,(H2,22,23,25).
What are the key properties of [3-(cyclododecylcarbamoylamino)phenyl] acetate?
[3-(cyclododecylcarbamoylamino)phenyl] acetate has a molecular weight of 360.50 g/mol, XLogP of 5.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(cyclododecylcarbamoylamino)phenyl] acetate is sourced from PubChem (CID 108865173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).