2-[carbamimidoyl(methyl)amino]ethyl butanoate

C8H17N3O2 — CID 25161374

IUPAC2-[carbamimidoyl(methyl)amino]ethyl butanoate
SMILES[H]/N=C(\N)N(C)CCOC(=O)CCC
InChIInChI=1S/C8H17N3O2/c1-3-4-7(12)13-6-5-11(2)8(9)10/h3-6H2,1-2H3,(H3,9,10)
InChIKeyITQMRBOYLXDUQL-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.15
Rot. Bonds5

About 2-[carbamimidoyl(methyl)amino]ethyl butanoate

2-[carbamimidoyl(methyl)amino]ethyl butanoate (PubChem CID 25161374) has the molecular formula C8H17N3O2 and a molecular weight of 187.24 g/mol. Its IUPAC name is 2-[carbamimidoyl(methyl)amino]ethyl butanoate.

Molecular Properties

Compound Name2-[carbamimidoyl(methyl)amino]ethyl butanoate
PubChem CID25161374
Molecular FormulaC8H17N3O2
Molecular Weight187.24 g/mol
Exact Mass187.13
IUPAC Name2-[carbamimidoyl(methyl)amino]ethyl butanoate
SMILES[H]/N=C(\N)N(C)CCOC(=O)CCC
InChIInChI=1S/C8H17N3O2/c1-3-4-7(12)13-6-5-11(2)8(9)10/h3-6H2,1-2H3,(H3,9,10)
InChIKeyITQMRBOYLXDUQL-UHFFFAOYSA-N
XLogP0.15
TPSA79.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-[carbamimidoyl(methyl)amino]ethyl butanoate?
The IUPAC name of 2-[carbamimidoyl(methyl)amino]ethyl butanoate (CID 25161374) is 2-[carbamimidoyl(methyl)amino]ethyl butanoate.
What is the SMILES notation for 2-[carbamimidoyl(methyl)amino]ethyl butanoate?
The canonical SMILES for 2-[carbamimidoyl(methyl)amino]ethyl butanoate is [H]/N=C(\N)N(C)CCOC(=O)CCC.
What is the InChIKey of 2-[carbamimidoyl(methyl)amino]ethyl butanoate?
The InChIKey is ITQMRBOYLXDUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O2/c1-3-4-7(12)13-6-5-11(2)8(9)10/h3-6H2,1-2H3,(H3,9,10).
What are the key properties of 2-[carbamimidoyl(methyl)amino]ethyl butanoate?
2-[carbamimidoyl(methyl)amino]ethyl butanoate has a molecular weight of 187.24 g/mol, XLogP of 0.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carbamimidoyl(methyl)amino]ethyl butanoate is sourced from PubChem (CID 25161374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).