2-(benzylcarbamoylamino)-3-methyl-N-[2-(methylamino)ethyl]butanamide

C16H26N4O2 — CID 119502329

IUPAC2-(benzylcarbamoylamino)-3-methyl-N-[2-(methylamino)ethyl]butanamide
SMILESCNCCNC(=O)C(NC(=O)NCc1ccccc1)C(C)C
InChIInChI=1S/C16H26N4O2/c1-12(2)14(15(21)18-10-9-17-3)20-16(22)19-11-13-7-5-4-6-8-13/h4-8,12,14,17H,9-11H2,1-3H3,(H,18,21)(H2,19,20,22)
InChIKeyRWTSLGGNWMFXOF-UHFFFAOYSA-N
MW306.41 g/mol
LogP0.85
Rot. Bonds8

About 2-(benzylcarbamoylamino)-3-methyl-N-[2-(methylamino)ethyl]butanamide

2-(benzylcarbamoylamino)-3-methyl-N-[2-(methylamino)ethyl]butanamide (PubChem CID 119502329) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 2-(benzylcarbamoylamino)-3-methyl-N-[2-(methylamino)ethyl]butanamide.

Molecular Properties

Compound Name2-(benzylcarbamoylamino)-3-methyl-N-[2-(methylamino)ethyl]butanamide
PubChem CID119502329
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Name2-(benzylcarbamoylamino)-3-methyl-N-[2-(methylamino)ethyl]butanamide
SMILESCNCCNC(=O)C(NC(=O)NCc1ccccc1)C(C)C
InChIInChI=1S/C16H26N4O2/c1-12(2)14(15(21)18-10-9-17-3)20-16(22)19-11-13-7-5-4-6-8-13/h4-8,12,14,17H,9-11H2,1-3H3,(H,18,21)(H2,19,20,22)
InChIKeyRWTSLGGNWMFXOF-UHFFFAOYSA-N
XLogP0.85
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 50.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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 2-(benzylcarbamoylamino)-3-methyl-N-[2-(methylamino)ethyl]butanamide?
The IUPAC name of 2-(benzylcarbamoylamino)-3-methyl-N-[2-(methylamino)ethyl]butanamide (CID 119502329) is 2-(benzylcarbamoylamino)-3-methyl-N-[2-(methylamino)ethyl]butanamide.
What is the SMILES notation for 2-(benzylcarbamoylamino)-3-methyl-N-[2-(methylamino)ethyl]butanamide?
The canonical SMILES for 2-(benzylcarbamoylamino)-3-methyl-N-[2-(methylamino)ethyl]butanamide is CNCCNC(=O)C(NC(=O)NCc1ccccc1)C(C)C.
What is the InChIKey of 2-(benzylcarbamoylamino)-3-methyl-N-[2-(methylamino)ethyl]butanamide?
The InChIKey is RWTSLGGNWMFXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-12(2)14(15(21)18-10-9-17-3)20-16(22)19-11-13-7-5-4-6-8-13/h4-8,12,14,17H,9-11H2,1-3H3,(H,18,21)(H2,19,20,22).
What are the key properties of 2-(benzylcarbamoylamino)-3-methyl-N-[2-(methylamino)ethyl]butanamide?
2-(benzylcarbamoylamino)-3-methyl-N-[2-(methylamino)ethyl]butanamide has a molecular weight of 306.41 g/mol, XLogP of 0.85, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylcarbamoylamino)-3-methyl-N-[2-(methylamino)ethyl]butanamide is sourced from PubChem (CID 119502329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).