3-(but-3-enylamino)-2-[2-(methylamino)propanoylamino]propanamide

C11H22N4O2 — CID 123878283

IUPAC3-(but-3-enylamino)-2-[2-(methylamino)propanoylamino]propanamide
SMILESC=CCCNCC(NC(=O)C(C)NC)C(N)=O
InChIInChI=1S/C11H22N4O2/c1-4-5-6-14-7-9(10(12)16)15-11(17)8(2)13-3/h4,8-9,13-14H,1,5-7H2,2-3H3,(H2,12,16)(H,15,17)
InChIKeyCLVSHLNHUBZCOC-UHFFFAOYSA-N
MW242.32 g/mol
LogP-1.27
Rot. Bonds9

About 3-(but-3-enylamino)-2-[2-(methylamino)propanoylamino]propanamide

3-(but-3-enylamino)-2-[2-(methylamino)propanoylamino]propanamide (PubChem CID 123878283) has the molecular formula C11H22N4O2 and a molecular weight of 242.32 g/mol. Its IUPAC name is 3-(but-3-enylamino)-2-[2-(methylamino)propanoylamino]propanamide.

Molecular Properties

Compound Name3-(but-3-enylamino)-2-[2-(methylamino)propanoylamino]propanamide
PubChem CID123878283
Molecular FormulaC11H22N4O2
Molecular Weight242.32 g/mol
Exact Mass242.17
IUPAC Name3-(but-3-enylamino)-2-[2-(methylamino)propanoylamino]propanamide
SMILESC=CCCNCC(NC(=O)C(C)NC)C(N)=O
InChIInChI=1S/C11H22N4O2/c1-4-5-6-14-7-9(10(12)16)15-11(17)8(2)13-3/h4,8-9,13-14H,1,5-7H2,2-3H3,(H2,12,16)(H,15,17)
InChIKeyCLVSHLNHUBZCOC-UHFFFAOYSA-N
XLogP-1.27
TPSA96.25 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 5-1.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(but-3-enylamino)-2-[2-(methylamino)propanoylamino]propanamide?
The IUPAC name of 3-(but-3-enylamino)-2-[2-(methylamino)propanoylamino]propanamide (CID 123878283) is 3-(but-3-enylamino)-2-[2-(methylamino)propanoylamino]propanamide.
What is the SMILES notation for 3-(but-3-enylamino)-2-[2-(methylamino)propanoylamino]propanamide?
The canonical SMILES for 3-(but-3-enylamino)-2-[2-(methylamino)propanoylamino]propanamide is C=CCCNCC(NC(=O)C(C)NC)C(N)=O.
What is the InChIKey of 3-(but-3-enylamino)-2-[2-(methylamino)propanoylamino]propanamide?
The InChIKey is CLVSHLNHUBZCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N4O2/c1-4-5-6-14-7-9(10(12)16)15-11(17)8(2)13-3/h4,8-9,13-14H,1,5-7H2,2-3H3,(H2,12,16)(H,15,17).
What are the key properties of 3-(but-3-enylamino)-2-[2-(methylamino)propanoylamino]propanamide?
3-(but-3-enylamino)-2-[2-(methylamino)propanoylamino]propanamide has a molecular weight of 242.32 g/mol, XLogP of -1.27, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(but-3-enylamino)-2-[2-(methylamino)propanoylamino]propanamide is sourced from PubChem (CID 123878283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).