[benzyl-[benzyl(carbamoyl)amino]amino] acetate

C17H19N3O3 — CID 174587086

IUPAC[benzyl-[benzyl(carbamoyl)amino]amino] acetate
SMILESCC(=O)ON(Cc1ccccc1)N(Cc1ccccc1)C(N)=O
InChIInChI=1S/C17H19N3O3/c1-14(21)23-20(13-16-10-6-3-7-11-16)19(17(18)22)12-15-8-4-2-5-9-15/h2-11H,12-13H2,1H3,(H2,18,22)
InChIKeyIFELWNNGSWQZBR-UHFFFAOYSA-N
MW313.36 g/mol
LogP2.46
Rot. Bonds6

About [benzyl-[benzyl(carbamoyl)amino]amino] acetate

[benzyl-[benzyl(carbamoyl)amino]amino] acetate (PubChem CID 174587086) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is [benzyl-[benzyl(carbamoyl)amino]amino] acetate.

Molecular Properties

Compound Name[benzyl-[benzyl(carbamoyl)amino]amino] acetate
PubChem CID174587086
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name[benzyl-[benzyl(carbamoyl)amino]amino] acetate
SMILESCC(=O)ON(Cc1ccccc1)N(Cc1ccccc1)C(N)=O
InChIInChI=1S/C17H19N3O3/c1-14(21)23-20(13-16-10-6-3-7-11-16)19(17(18)22)12-15-8-4-2-5-9-15/h2-11H,12-13H2,1H3,(H2,18,22)
InChIKeyIFELWNNGSWQZBR-UHFFFAOYSA-N
XLogP2.46
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [benzyl-[benzyl(carbamoyl)amino]amino] acetate with MolForge

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

Launch Full Analysis

Related Compounds

[acetyl(benzyl)amino] acetate
CID 131850460
benzyl acetate;carbamic acid
CID 159542161
benzyl acetate
CID 8785
1-benzyl-1-phenylmethoxyurea
CID 22444379
2-phenylethyl acetate
CID 7654
[dideuterio(phenyl)methyl] acetate
CID 10796927
benzyl acetate;molecular nitrogen
CID 174861862
1-benzyl-1-chlorourea
CID 23442758
N,N-dimethylmethanamine;2-phenylethyl acetate
CID 67859846
(3-deuterio-2-hydroxy-3-phenylpropyl) acetate
CID 46930895
3-(N-benzylanilino)propyl acetate
CID 54183872
benzyl(diethylamino)carbamic acid
CID 151208829

Frequently Asked Questions

What is the IUPAC name of [benzyl-[benzyl(carbamoyl)amino]amino] acetate?
The IUPAC name of [benzyl-[benzyl(carbamoyl)amino]amino] acetate (CID 174587086) is [benzyl-[benzyl(carbamoyl)amino]amino] acetate.
What is the SMILES notation for [benzyl-[benzyl(carbamoyl)amino]amino] acetate?
The canonical SMILES for [benzyl-[benzyl(carbamoyl)amino]amino] acetate is CC(=O)ON(Cc1ccccc1)N(Cc1ccccc1)C(N)=O.
What is the InChIKey of [benzyl-[benzyl(carbamoyl)amino]amino] acetate?
The InChIKey is IFELWNNGSWQZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-14(21)23-20(13-16-10-6-3-7-11-16)19(17(18)22)12-15-8-4-2-5-9-15/h2-11H,12-13H2,1H3,(H2,18,22).
What are the key properties of [benzyl-[benzyl(carbamoyl)amino]amino] acetate?
[benzyl-[benzyl(carbamoyl)amino]amino] acetate has a molecular weight of 313.36 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [benzyl-[benzyl(carbamoyl)amino]amino] acetate is sourced from PubChem (CID 174587086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).