CID 89319204

C13H17BN2O3 — CID 89319204

IUPAC—
SMILES[B]C(=O)OCc1cc(C)c(NC(=O)CNC)c(C)c1
InChIInChI=1S/C13H17BN2O3/c1-8-4-10(7-19-13(14)18)5-9(2)12(8)16-11(17)6-15-3/h4-5,15H,6-7H2,1-3H3,(H,16,17)
InChIKeyUICGORMMCXVZRU-UHFFFAOYSA-N
MW260.10 g/mol
LogP1.27
Rot. Bonds5

About CID 89319204

CID 89319204 (PubChem CID 89319204) has the molecular formula C13H17BN2O3 and a molecular weight of 260.10 g/mol.

Molecular Properties

Compound NameCID 89319204
PubChem CID89319204
Molecular FormulaC13H17BN2O3
Molecular Weight260.10 g/mol
Exact Mass260.13
IUPAC Name—
SMILES[B]C(=O)OCc1cc(C)c(NC(=O)CNC)c(C)c1
InChIInChI=1S/C13H17BN2O3/c1-8-4-10(7-19-13(14)18)5-9(2)12(8)16-11(17)6-15-3/h4-5,15H,6-7H2,1-3H3,(H,16,17)
InChIKeyUICGORMMCXVZRU-UHFFFAOYSA-N
XLogP1.27
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.10
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 89319261
CID 89319261
[3,5-dimethyl-4-[[2-(methylamino)acetyl]amino]phenyl]methyl acetate
CID 59656937
[3,5-dimethyl-4-[[2-(methylamino)acetyl]amino]phenyl]methyl carbonobromidate
CID 89297635
[3,5-dimethyl-4-[3-(methylamino)propanoylamino]phenyl]methyl carbonobromidate
CID 89297637
N-[3,5-bis(methoxymethyl)phenyl]-2-(methylamino)acetamide
CID 145028711
N-(2-chloro-4,6-dimethylphenyl)-2-(methylamino)acetamide
CID 83537406
benzyl N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]carbamate
CID 78775976
N,N'-bis(2,4,6-trimethylphenyl)propanediamide
CID 746178
2-(ethylamino)-N-(4-hydroxy-2,6-dimethylphenyl)acetamide
CID 67573843
2-(methylamino)-N-(3,4,5-trifluorophenyl)acetamide
CID 62813194
[3,5-dimethyl-4-[[4-methyl-2-(methylamino)pentanoyl]amino]phenyl]methyl acetate
CID 59656956
[3,5-dimethyl-4-(propan-2-ylamino)phenyl]methyl acetate
CID 59656979

Frequently Asked Questions

What is the IUPAC name of CID 89319204?
The IUPAC name of CID 89319204 (CID 89319204) is not available.
What is the SMILES notation for CID 89319204?
The canonical SMILES for CID 89319204 is [B]C(=O)OCc1cc(C)c(NC(=O)CNC)c(C)c1.
What is the InChIKey of CID 89319204?
The InChIKey is UICGORMMCXVZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BN2O3/c1-8-4-10(7-19-13(14)18)5-9(2)12(8)16-11(17)6-15-3/h4-5,15H,6-7H2,1-3H3,(H,16,17).
What are the key properties of CID 89319204?
CID 89319204 has a molecular weight of 260.10 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89319204 is sourced from PubChem (CID 89319204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).