[2-[carbamoyl(dimethylamino)amino]phenyl]methyl acetate

C12H17N3O3 — CID 67654765

IUPAC[2-[carbamoyl(dimethylamino)amino]phenyl]methyl acetate
SMILESCC(=O)OCc1ccccc1N(C(N)=O)N(C)C
InChIInChI=1S/C12H17N3O3/c1-9(16)18-8-10-6-4-5-7-11(10)15(12(13)17)14(2)3/h4-7H,8H2,1-3H3,(H2,13,17)
InChIKeyIBRACNRBZLWPEX-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.11
Rot. Bonds4

About [2-[carbamoyl(dimethylamino)amino]phenyl]methyl acetate

[2-[carbamoyl(dimethylamino)amino]phenyl]methyl acetate (PubChem CID 67654765) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is [2-[carbamoyl(dimethylamino)amino]phenyl]methyl acetate.

Molecular Properties

Compound Name[2-[carbamoyl(dimethylamino)amino]phenyl]methyl acetate
PubChem CID67654765
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name[2-[carbamoyl(dimethylamino)amino]phenyl]methyl acetate
SMILESCC(=O)OCc1ccccc1N(C(N)=O)N(C)C
InChIInChI=1S/C12H17N3O3/c1-9(16)18-8-10-6-4-5-7-11(10)15(12(13)17)14(2)3/h4-7H,8H2,1-3H3,(H2,13,17)
InChIKeyIBRACNRBZLWPEX-UHFFFAOYSA-N
XLogP1.11
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-[carbamoyl(dimethylamino)amino]phenyl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[carbamoyl(dimethylamino)amino]phenyl]methyl acetate?
The IUPAC name of [2-[carbamoyl(dimethylamino)amino]phenyl]methyl acetate (CID 67654765) is [2-[carbamoyl(dimethylamino)amino]phenyl]methyl acetate.
What is the SMILES notation for [2-[carbamoyl(dimethylamino)amino]phenyl]methyl acetate?
The canonical SMILES for [2-[carbamoyl(dimethylamino)amino]phenyl]methyl acetate is CC(=O)OCc1ccccc1N(C(N)=O)N(C)C.
What is the InChIKey of [2-[carbamoyl(dimethylamino)amino]phenyl]methyl acetate?
The InChIKey is IBRACNRBZLWPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-9(16)18-8-10-6-4-5-7-11(10)15(12(13)17)14(2)3/h4-7H,8H2,1-3H3,(H2,13,17).
What are the key properties of [2-[carbamoyl(dimethylamino)amino]phenyl]methyl acetate?
[2-[carbamoyl(dimethylamino)amino]phenyl]methyl acetate has a molecular weight of 251.29 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[carbamoyl(dimethylamino)amino]phenyl]methyl acetate is sourced from PubChem (CID 67654765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).