[3-(2-acetamidoethylcarbamoylamino)phenyl] acetate

C13H17N3O4 — CID 108865308

IUPAC[3-(2-acetamidoethylcarbamoylamino)phenyl] acetate
SMILESCC(=O)NCCNC(=O)Nc1cccc(OC(C)=O)c1
InChIInChI=1S/C13H17N3O4/c1-9(17)14-6-7-15-13(19)16-11-4-3-5-12(8-11)20-10(2)18/h3-5,8H,6-7H2,1-2H3,(H,14,17)(H2,15,16,19)
InChIKeyCBDLJRVYUSXUSS-UHFFFAOYSA-N
MW279.30 g/mol
LogP0.87
Rot. Bonds5

About [3-(2-acetamidoethylcarbamoylamino)phenyl] acetate

[3-(2-acetamidoethylcarbamoylamino)phenyl] acetate (PubChem CID 108865308) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is [3-(2-acetamidoethylcarbamoylamino)phenyl] acetate.

Molecular Properties

Compound Name[3-(2-acetamidoethylcarbamoylamino)phenyl] acetate
PubChem CID108865308
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name[3-(2-acetamidoethylcarbamoylamino)phenyl] acetate
SMILESCC(=O)NCCNC(=O)Nc1cccc(OC(C)=O)c1
InChIInChI=1S/C13H17N3O4/c1-9(17)14-6-7-15-13(19)16-11-4-3-5-12(8-11)20-10(2)18/h3-5,8H,6-7H2,1-2H3,(H,14,17)(H2,15,16,19)
InChIKeyCBDLJRVYUSXUSS-UHFFFAOYSA-N
XLogP0.87
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.87
H-Bond Donors ≤ 53
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

N-[2-[(3-methoxyphenyl)carbamoylamino]ethyl]acetamide
CID 47140507
[3-(3-methoxypropylcarbamoylamino)phenyl] acetate
CID 108865105
[3-[(3-fluorophenyl)methylcarbamoylamino]phenyl] acetate
CID 108865379
[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-(2,4,4-trimethylpentan-2-ylcarbamoylamino)phenyl] acetate
CID 108865245
[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl] acetate
CID 108865068
N-[3-(3-phenoxypropylcarbamoylamino)phenyl]acetamide
CID 108883171
[3-[(2-bromophenyl)carbamoylamino]phenyl] acetate
CID 108865321
[3-(benzhydrylcarbamoylamino)phenyl] acetate
CID 108865115

Frequently Asked Questions

What is the IUPAC name of [3-(2-acetamidoethylcarbamoylamino)phenyl] acetate?
The IUPAC name of [3-(2-acetamidoethylcarbamoylamino)phenyl] acetate (CID 108865308) is [3-(2-acetamidoethylcarbamoylamino)phenyl] acetate.
What is the SMILES notation for [3-(2-acetamidoethylcarbamoylamino)phenyl] acetate?
The canonical SMILES for [3-(2-acetamidoethylcarbamoylamino)phenyl] acetate is CC(=O)NCCNC(=O)Nc1cccc(OC(C)=O)c1.
What is the InChIKey of [3-(2-acetamidoethylcarbamoylamino)phenyl] acetate?
The InChIKey is CBDLJRVYUSXUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-9(17)14-6-7-15-13(19)16-11-4-3-5-12(8-11)20-10(2)18/h3-5,8H,6-7H2,1-2H3,(H,14,17)(H2,15,16,19).
What are the key properties of [3-(2-acetamidoethylcarbamoylamino)phenyl] acetate?
[3-(2-acetamidoethylcarbamoylamino)phenyl] acetate has a molecular weight of 279.30 g/mol, XLogP of 0.87, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-acetamidoethylcarbamoylamino)phenyl] acetate is sourced from PubChem (CID 108865308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).