1-but-3-yn-2-yl-3-(3-methylbutan-2-yl)urea

C10H18N2O — CID 130891248

IUPAC1-but-3-yn-2-yl-3-(3-methylbutan-2-yl)urea
SMILESC#CC(C)NC(=O)NC(C)C(C)C
InChIInChI=1S/C10H18N2O/c1-6-8(4)11-10(13)12-9(5)7(2)3/h1,7-9H,2-5H3,(H2,11,12,13)
InChIKeyOCHPMOPHLUIWQW-UHFFFAOYSA-N
MW182.27 g/mol
LogP1.35
Rot. Bonds3

About 1-but-3-yn-2-yl-3-(3-methylbutan-2-yl)urea

1-but-3-yn-2-yl-3-(3-methylbutan-2-yl)urea (PubChem CID 130891248) has the molecular formula C10H18N2O and a molecular weight of 182.27 g/mol. Its IUPAC name is 1-but-3-yn-2-yl-3-(3-methylbutan-2-yl)urea.

Molecular Properties

Compound Name1-but-3-yn-2-yl-3-(3-methylbutan-2-yl)urea
PubChem CID130891248
Molecular FormulaC10H18N2O
Molecular Weight182.27 g/mol
Exact Mass182.14
IUPAC Name1-but-3-yn-2-yl-3-(3-methylbutan-2-yl)urea
SMILESC#CC(C)NC(=O)NC(C)C(C)C
InChIInChI=1S/C10H18N2O/c1-6-8(4)11-10(13)12-9(5)7(2)3/h1,7-9H,2-5H3,(H2,11,12,13)
InChIKeyOCHPMOPHLUIWQW-UHFFFAOYSA-N
XLogP1.35
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-but-3-yn-2-yl-3-(3-methylbutan-2-yl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-N-but-3-yn-2-yl-3-methylbutanamide
CID 114415729
1-methyl-3-(3-methylbutan-2-yl)urea
CID 115575176
(2R)-2-(but-3-yn-2-ylcarbamoylamino)-4-methylpentanoic acid
CID 104921710
2-(but-3-yn-2-ylcarbamoylamino)-4-methylpentanoic acid
CID 114418524
3-(but-3-yn-2-ylcarbamoylamino)pentanoic acid
CID 114418492
3-amino-N-but-3-yn-2-yl-2,2,3-trimethylbutanamide
CID 114417192
2-(but-3-yn-2-ylcarbamoylamino)-4-hydroxybutanoic acid
CID 114418413
2-(but-3-yn-2-ylcarbamoylamino)-3-methylpentanoic acid
CID 114418650
N-but-3-yn-2-yl-2-hydroxypropanamide
CID 126994434
N,N'-bis(but-3-yn-2-yl)decanediamide
CID 142746556
(2R)-2-amino-N-but-3-yn-2-yl-3-methylbutanamide
CID 104921675
2-amino-N-but-3-yn-2-ylpropanamide
CID 114417070

Frequently Asked Questions

What is the IUPAC name of 1-but-3-yn-2-yl-3-(3-methylbutan-2-yl)urea?
The IUPAC name of 1-but-3-yn-2-yl-3-(3-methylbutan-2-yl)urea (CID 130891248) is 1-but-3-yn-2-yl-3-(3-methylbutan-2-yl)urea.
What is the SMILES notation for 1-but-3-yn-2-yl-3-(3-methylbutan-2-yl)urea?
The canonical SMILES for 1-but-3-yn-2-yl-3-(3-methylbutan-2-yl)urea is C#CC(C)NC(=O)NC(C)C(C)C.
What is the InChIKey of 1-but-3-yn-2-yl-3-(3-methylbutan-2-yl)urea?
The InChIKey is OCHPMOPHLUIWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O/c1-6-8(4)11-10(13)12-9(5)7(2)3/h1,7-9H,2-5H3,(H2,11,12,13).
What are the key properties of 1-but-3-yn-2-yl-3-(3-methylbutan-2-yl)urea?
1-but-3-yn-2-yl-3-(3-methylbutan-2-yl)urea has a molecular weight of 182.27 g/mol, XLogP of 1.35, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-yn-2-yl-3-(3-methylbutan-2-yl)urea is sourced from PubChem (CID 130891248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).