ethyl 2-[[amino(benzyl)carbamoyl]amino]acetate

C12H17N3O3 — CID 13133641

IUPACethyl 2-[[amino(benzyl)carbamoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N(N)Cc1ccccc1
InChIInChI=1S/C12H17N3O3/c1-2-18-11(16)8-14-12(17)15(13)9-10-6-4-3-5-7-10/h3-7H,2,8-9,13H2,1H3,(H,14,17)
InChIKeyHPBNMRCVABUWAU-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.63
Rot. Bonds5

About ethyl 2-[[amino(benzyl)carbamoyl]amino]acetate

ethyl 2-[[amino(benzyl)carbamoyl]amino]acetate (PubChem CID 13133641) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is ethyl 2-[[amino(benzyl)carbamoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[amino(benzyl)carbamoyl]amino]acetate
PubChem CID13133641
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Nameethyl 2-[[amino(benzyl)carbamoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N(N)Cc1ccccc1
InChIInChI=1S/C12H17N3O3/c1-2-18-11(16)8-14-12(17)15(13)9-10-6-4-3-5-7-10/h3-7H,2,8-9,13H2,1H3,(H,14,17)
InChIKeyHPBNMRCVABUWAU-UHFFFAOYSA-N
XLogP0.63
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[benzyl-(2-ethoxy-2-oxoethyl)amino]acetate
CID 5235503
ethyl 2-[[2-[benzyl-[2-[benzyl-[2-[(2-ethoxy-2-oxoethyl)amino]acetyl]amino]ethyl]amino]-2-oxoethyl]amino]acetate
CID 10768459
ethyl 2-[[2-[acetyl(benzyl)amino]-3-methylbutanoyl]amino]acetate
CID 10131750
ethyl 2-[[(2-chlorophenyl)methyl-methylcarbamoyl]amino]acetate
CID 47103192
amino(benzyl)carbamic acid
CID 18704089
ethyl 2-(1-phenylethenylamino)acetate
CID 142204564
ethyl 2-(benzylamino)acetate;oxalic acid
CID 17052843
ethyl 2-[[2-(4-phenylphenyl)acetyl]amino]acetate
CID 163761967
ethyl 2-phenylacetate
CID 7590
4-[[3-(dimethylamino)propyl-[(2-ethoxy-2-oxoethyl)carbamoyl]amino]methyl]benzoic acid
CID 58001298
(2S)-2-[[amino(benzyl)carbamoyl]amino]propanoic acid
CID 139928126
ethyl 2-[benzyl-[2-(methylamino)-2-oxoethyl]amino]acetate
CID 78979113

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[amino(benzyl)carbamoyl]amino]acetate?
The IUPAC name of ethyl 2-[[amino(benzyl)carbamoyl]amino]acetate (CID 13133641) is ethyl 2-[[amino(benzyl)carbamoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[amino(benzyl)carbamoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[amino(benzyl)carbamoyl]amino]acetate is CCOC(=O)CNC(=O)N(N)Cc1ccccc1.
What is the InChIKey of ethyl 2-[[amino(benzyl)carbamoyl]amino]acetate?
The InChIKey is HPBNMRCVABUWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-2-18-11(16)8-14-12(17)15(13)9-10-6-4-3-5-7-10/h3-7H,2,8-9,13H2,1H3,(H,14,17).
What are the key properties of ethyl 2-[[amino(benzyl)carbamoyl]amino]acetate?
ethyl 2-[[amino(benzyl)carbamoyl]amino]acetate has a molecular weight of 251.29 g/mol, XLogP of 0.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[amino(benzyl)carbamoyl]amino]acetate is sourced from PubChem (CID 13133641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).