2-(N'-propylcarbamimidoyl)butanamide

C8H17N3O — CID 87476604

IUPAC2-(N'-propylcarbamimidoyl)butanamide
SMILESCCC/N=C(\N)C(CC)C(N)=O
InChIInChI=1S/C8H17N3O/c1-3-5-11-7(9)6(4-2)8(10)12/h6H,3-5H2,1-2H3,(H2,9,11)(H2,10,12)
InChIKeyNCDWTUUQGZWUOW-UHFFFAOYSA-N
MW171.24 g/mol
LogP0.27
Rot. Bonds5

About 2-(N'-propylcarbamimidoyl)butanamide

2-(N'-propylcarbamimidoyl)butanamide (PubChem CID 87476604) has the molecular formula C8H17N3O and a molecular weight of 171.24 g/mol. Its IUPAC name is 2-(N'-propylcarbamimidoyl)butanamide.

Molecular Properties

Compound Name2-(N'-propylcarbamimidoyl)butanamide
PubChem CID87476604
Molecular FormulaC8H17N3O
Molecular Weight171.24 g/mol
Exact Mass171.14
IUPAC Name2-(N'-propylcarbamimidoyl)butanamide
SMILESCCC/N=C(\N)C(CC)C(N)=O
InChIInChI=1S/C8H17N3O/c1-3-5-11-7(9)6(4-2)8(10)12/h6H,3-5H2,1-2H3,(H2,9,11)(H2,10,12)
InChIKeyNCDWTUUQGZWUOW-UHFFFAOYSA-N
XLogP0.27
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(N'-propylcarbamimidoyl)butanamide?
The IUPAC name of 2-(N'-propylcarbamimidoyl)butanamide (CID 87476604) is 2-(N'-propylcarbamimidoyl)butanamide.
What is the SMILES notation for 2-(N'-propylcarbamimidoyl)butanamide?
The canonical SMILES for 2-(N'-propylcarbamimidoyl)butanamide is CCC/N=C(\N)C(CC)C(N)=O.
What is the InChIKey of 2-(N'-propylcarbamimidoyl)butanamide?
The InChIKey is NCDWTUUQGZWUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O/c1-3-5-11-7(9)6(4-2)8(10)12/h6H,3-5H2,1-2H3,(H2,9,11)(H2,10,12).
What are the key properties of 2-(N'-propylcarbamimidoyl)butanamide?
2-(N'-propylcarbamimidoyl)butanamide has a molecular weight of 171.24 g/mol, XLogP of 0.27, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N'-propylcarbamimidoyl)butanamide is sourced from PubChem (CID 87476604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).