[3-(cycloheptylcarbamoylamino)phenyl] acetate

C16H22N2O3 — CID 108865301

IUPAC[3-(cycloheptylcarbamoylamino)phenyl] acetate
SMILESCC(=O)Oc1cccc(NC(=O)NC2CCCCCC2)c1
InChIInChI=1S/C16H22N2O3/c1-12(19)21-15-10-6-9-14(11-15)18-16(20)17-13-7-4-2-3-5-8-13/h6,9-11,13H,2-5,7-8H2,1H3,(H2,17,18,20)
InChIKeyMDOCVNFSSOVWJG-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.46
Rot. Bonds3

About [3-(cycloheptylcarbamoylamino)phenyl] acetate

[3-(cycloheptylcarbamoylamino)phenyl] acetate (PubChem CID 108865301) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is [3-(cycloheptylcarbamoylamino)phenyl] acetate.

Molecular Properties

Compound Name[3-(cycloheptylcarbamoylamino)phenyl] acetate
PubChem CID108865301
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name[3-(cycloheptylcarbamoylamino)phenyl] acetate
SMILESCC(=O)Oc1cccc(NC(=O)NC2CCCCCC2)c1
InChIInChI=1S/C16H22N2O3/c1-12(19)21-15-10-6-9-14(11-15)18-16(20)17-13-7-4-2-3-5-8-13/h6,9-11,13H,2-5,7-8H2,1H3,(H2,17,18,20)
InChIKeyMDOCVNFSSOVWJG-UHFFFAOYSA-N
XLogP3.46
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.46
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-(cyclododecylcarbamoylamino)phenyl] acetate
CID 108865173
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-(cycloheptylcarbamoylamino)phenyl] acetate?
The IUPAC name of [3-(cycloheptylcarbamoylamino)phenyl] acetate (CID 108865301) is [3-(cycloheptylcarbamoylamino)phenyl] acetate.
What is the SMILES notation for [3-(cycloheptylcarbamoylamino)phenyl] acetate?
The canonical SMILES for [3-(cycloheptylcarbamoylamino)phenyl] acetate is CC(=O)Oc1cccc(NC(=O)NC2CCCCCC2)c1.
What is the InChIKey of [3-(cycloheptylcarbamoylamino)phenyl] acetate?
The InChIKey is MDOCVNFSSOVWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-12(19)21-15-10-6-9-14(11-15)18-16(20)17-13-7-4-2-3-5-8-13/h6,9-11,13H,2-5,7-8H2,1H3,(H2,17,18,20).
What are the key properties of [3-(cycloheptylcarbamoylamino)phenyl] acetate?
[3-(cycloheptylcarbamoylamino)phenyl] acetate has a molecular weight of 290.36 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(cycloheptylcarbamoylamino)phenyl] acetate is sourced from PubChem (CID 108865301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).