4-(butan-2-ylcarbamoylamino)-N,N-diethylbutanamide

C13H27N3O2 — CID 56813964

IUPAC4-(butan-2-ylcarbamoylamino)-N,N-diethylbutanamide
SMILESCCC(C)NC(=O)NCCCC(=O)N(CC)CC
InChIInChI=1S/C13H27N3O2/c1-5-11(4)15-13(18)14-10-8-9-12(17)16(6-2)7-3/h11H,5-10H2,1-4H3,(H2,14,15,18)
InChIKeyAHDGDBDUWXAFJK-UHFFFAOYSA-N
MW257.38 g/mol
LogP1.73
Rot. Bonds8

About 4-(butan-2-ylcarbamoylamino)-N,N-diethylbutanamide

4-(butan-2-ylcarbamoylamino)-N,N-diethylbutanamide (PubChem CID 56813964) has the molecular formula C13H27N3O2 and a molecular weight of 257.38 g/mol. Its IUPAC name is 4-(butan-2-ylcarbamoylamino)-N,N-diethylbutanamide.

Molecular Properties

Compound Name4-(butan-2-ylcarbamoylamino)-N,N-diethylbutanamide
PubChem CID56813964
Molecular FormulaC13H27N3O2
Molecular Weight257.38 g/mol
Exact Mass257.21
IUPAC Name4-(butan-2-ylcarbamoylamino)-N,N-diethylbutanamide
SMILESCCC(C)NC(=O)NCCCC(=O)N(CC)CC
InChIInChI=1S/C13H27N3O2/c1-5-11(4)15-13(18)14-10-8-9-12(17)16(6-2)7-3/h11H,5-10H2,1-4H3,(H2,14,15,18)
InChIKeyAHDGDBDUWXAFJK-UHFFFAOYSA-N
XLogP1.73
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(butan-2-ylcarbamoylamino)-N,N-diethylbutanamide?
The IUPAC name of 4-(butan-2-ylcarbamoylamino)-N,N-diethylbutanamide (CID 56813964) is 4-(butan-2-ylcarbamoylamino)-N,N-diethylbutanamide.
What is the SMILES notation for 4-(butan-2-ylcarbamoylamino)-N,N-diethylbutanamide?
The canonical SMILES for 4-(butan-2-ylcarbamoylamino)-N,N-diethylbutanamide is CCC(C)NC(=O)NCCCC(=O)N(CC)CC.
What is the InChIKey of 4-(butan-2-ylcarbamoylamino)-N,N-diethylbutanamide?
The InChIKey is AHDGDBDUWXAFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O2/c1-5-11(4)15-13(18)14-10-8-9-12(17)16(6-2)7-3/h11H,5-10H2,1-4H3,(H2,14,15,18).
What are the key properties of 4-(butan-2-ylcarbamoylamino)-N,N-diethylbutanamide?
4-(butan-2-ylcarbamoylamino)-N,N-diethylbutanamide has a molecular weight of 257.38 g/mol, XLogP of 1.73, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butan-2-ylcarbamoylamino)-N,N-diethylbutanamide is sourced from PubChem (CID 56813964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).