ethyl 2-[(N,N'-diacetylcarbamimidoyl)-methylamino]acetate

C10H17N3O4 — CID 121478172

IUPACethyl 2-[(N,N'-diacetylcarbamimidoyl)-methylamino]acetate
SMILESCCOC(=O)CN(C)/C(=N\C(C)=O)NC(C)=O
InChIInChI=1S/C10H17N3O4/c1-5-17-9(16)6-13(4)10(11-7(2)14)12-8(3)15/h5-6H2,1-4H3,(H,11,12,14,15)
InChIKeyIRXCXFQNCMVAPM-UHFFFAOYSA-N
MW243.26 g/mol
LogP-0.48
Rot. Bonds3

About ethyl 2-[(N,N'-diacetylcarbamimidoyl)-methylamino]acetate

ethyl 2-[(N,N'-diacetylcarbamimidoyl)-methylamino]acetate (PubChem CID 121478172) has the molecular formula C10H17N3O4 and a molecular weight of 243.26 g/mol. Its IUPAC name is ethyl 2-[(N,N'-diacetylcarbamimidoyl)-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(N,N'-diacetylcarbamimidoyl)-methylamino]acetate
PubChem CID121478172
Molecular FormulaC10H17N3O4
Molecular Weight243.26 g/mol
Exact Mass243.12
IUPAC Nameethyl 2-[(N,N'-diacetylcarbamimidoyl)-methylamino]acetate
SMILESCCOC(=O)CN(C)/C(=N\C(C)=O)NC(C)=O
InChIInChI=1S/C10H17N3O4/c1-5-17-9(16)6-13(4)10(11-7(2)14)12-8(3)15/h5-6H2,1-4H3,(H,11,12,14,15)
InChIKeyIRXCXFQNCMVAPM-UHFFFAOYSA-N
XLogP-0.48
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 5-0.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethyl 2-[(N,N'-diacetylcarbamimidoyl)-methylamino]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

ethyl 2-[[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetate
CID 11783329
Creatinine, butyl ester, TFA
CID 527826
ethyl 2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetate
CID 59404605
Ethyl N-{(E)-[(tert-butoxycarbonyl)amino][(tert-butoxycarbonyl)imino]methyl}-N-methylglycinate
CID 73099646
Di-acetyl creatine ethyl ester
CID 138115491
2-[(N,N'-diacetylcarbamimidoyl)-methylamino]acetic acid
CID 118336703
Ethyl 2-(2,4-dioxo-1,3,5-triazin-1-yl)acetate
CID 118972640
ethyl 2-[[N,N'-di(butanoyl)carbamimidoyl]-methylamino]acetate
CID 121478243
methyl 2-[(N,N'-diacetylcarbamimidoyl)-methylamino]acetate
CID 122596247
methyl 2-[(N-ethyl-N,N'-dimethylcarbamimidoyl)amino]acetate
CID 142132196
acetyl 2-[(N-acetylcarbamimidoyl)-methylamino]acetate
CID 145117075
acetyl acetate;N-[N'-acetyl-N-methyl-N-(2-oxoethyl)carbamimidoyl]acetamide;ethane;methoxyethane
CID 145117077

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(N,N'-diacetylcarbamimidoyl)-methylamino]acetate?
The IUPAC name of ethyl 2-[(N,N'-diacetylcarbamimidoyl)-methylamino]acetate (CID 121478172) is ethyl 2-[(N,N'-diacetylcarbamimidoyl)-methylamino]acetate.
What is the SMILES notation for ethyl 2-[(N,N'-diacetylcarbamimidoyl)-methylamino]acetate?
The canonical SMILES for ethyl 2-[(N,N'-diacetylcarbamimidoyl)-methylamino]acetate is CCOC(=O)CN(C)/C(=N\C(C)=O)NC(C)=O.
What is the InChIKey of ethyl 2-[(N,N'-diacetylcarbamimidoyl)-methylamino]acetate?
The InChIKey is IRXCXFQNCMVAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O4/c1-5-17-9(16)6-13(4)10(11-7(2)14)12-8(3)15/h5-6H2,1-4H3,(H,11,12,14,15).
What are the key properties of ethyl 2-[(N,N'-diacetylcarbamimidoyl)-methylamino]acetate?
ethyl 2-[(N,N'-diacetylcarbamimidoyl)-methylamino]acetate has a molecular weight of 243.26 g/mol, XLogP of -0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(N,N'-diacetylcarbamimidoyl)-methylamino]acetate is sourced from PubChem (CID 121478172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).