4-[(N'-methylcarbamimidoyl)amino]butyl acetate

C8H17N3O2 — CID 57294622

IUPAC4-[(N'-methylcarbamimidoyl)amino]butyl acetate
SMILESC/N=C(\N)NCCCCOC(C)=O
InChIInChI=1S/C8H17N3O2/c1-7(12)13-6-4-3-5-11-8(9)10-2/h3-6H2,1-2H3,(H3,9,10,11)
InChIKeyDPYOMFGZUJEXAK-UHFFFAOYSA-N
MW187.24 g/mol
LogP-0.14
Rot. Bonds5

About 4-[(N'-methylcarbamimidoyl)amino]butyl acetate

4-[(N'-methylcarbamimidoyl)amino]butyl acetate (PubChem CID 57294622) has the molecular formula C8H17N3O2 and a molecular weight of 187.24 g/mol. Its IUPAC name is 4-[(N'-methylcarbamimidoyl)amino]butyl acetate.

Molecular Properties

Compound Name4-[(N'-methylcarbamimidoyl)amino]butyl acetate
PubChem CID57294622
Molecular FormulaC8H17N3O2
Molecular Weight187.24 g/mol
Exact Mass187.13
IUPAC Name4-[(N'-methylcarbamimidoyl)amino]butyl acetate
SMILESC/N=C(\N)NCCCCOC(C)=O
InChIInChI=1S/C8H17N3O2/c1-7(12)13-6-4-3-5-11-8(9)10-2/h3-6H2,1-2H3,(H3,9,10,11)
InChIKeyDPYOMFGZUJEXAK-UHFFFAOYSA-N
XLogP-0.14
TPSA76.71 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 ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 4-[(N'-methylcarbamimidoyl)amino]butyl acetate?
The IUPAC name of 4-[(N'-methylcarbamimidoyl)amino]butyl acetate (CID 57294622) is 4-[(N'-methylcarbamimidoyl)amino]butyl acetate.
What is the SMILES notation for 4-[(N'-methylcarbamimidoyl)amino]butyl acetate?
The canonical SMILES for 4-[(N'-methylcarbamimidoyl)amino]butyl acetate is C/N=C(\N)NCCCCOC(C)=O.
What is the InChIKey of 4-[(N'-methylcarbamimidoyl)amino]butyl acetate?
The InChIKey is DPYOMFGZUJEXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O2/c1-7(12)13-6-4-3-5-11-8(9)10-2/h3-6H2,1-2H3,(H3,9,10,11).
What are the key properties of 4-[(N'-methylcarbamimidoyl)amino]butyl acetate?
4-[(N'-methylcarbamimidoyl)amino]butyl acetate has a molecular weight of 187.24 g/mol, XLogP of -0.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(N'-methylcarbamimidoyl)amino]butyl acetate is sourced from PubChem (CID 57294622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).