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

C10H17N3O4 — CID 138115491

IUPACethyl 2-[(N,N-diacetylcarbamimidoyl)-methylamino]acetate
SMILES[H]/N=C(\N(C)CC(=O)OCC)N(C(C)=O)C(C)=O
InChIInChI=1S/C10H17N3O4/c1-5-17-9(16)6-12(4)10(11)13(7(2)14)8(3)15/h11H,5-6H2,1-4H3/b11-10+
InChIKeyITUURNJNCRPOCL-ZHACJKMWSA-N
MW243.26 g/mol
LogP-0.19
Rot. Bonds3

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

ethyl 2-[(N,N-diacetylcarbamimidoyl)-methylamino]acetate (PubChem CID 138115491) 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 CID138115491
Molecular FormulaC10H17N3O4
Molecular Weight243.26 g/mol
Exact Mass243.12
IUPAC Nameethyl 2-[(N,N-diacetylcarbamimidoyl)-methylamino]acetate
SMILES[H]/N=C(\N(C)CC(=O)OCC)N(C(C)=O)C(C)=O
InChIInChI=1S/C10H17N3O4/c1-5-17-9(16)6-12(4)10(11)13(7(2)14)8(3)15/h11H,5-6H2,1-4H3/b11-10+
InChIKeyITUURNJNCRPOCL-ZHACJKMWSA-N
XLogP-0.19
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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 138115491) 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 [H]/N=C(\N(C)CC(=O)OCC)N(C(C)=O)C(C)=O.
What is the InChIKey of ethyl 2-[(N,N-diacetylcarbamimidoyl)-methylamino]acetate?
The InChIKey is ITUURNJNCRPOCL-ZHACJKMWSA-N. The full InChI is InChI=1S/C10H17N3O4/c1-5-17-9(16)6-12(4)10(11)13(7(2)14)8(3)15/h11H,5-6H2,1-4H3/b11-10+.
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 -0.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(N,N-diacetylcarbamimidoyl)-methylamino]acetate is sourced from PubChem (CID 138115491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).