1-(3,3-dimethylbutyl)-3-(2,2-dimethylpropanoylamino)urea

C12H25N3O2 — CID 126575146

IUPAC1-(3,3-dimethylbutyl)-3-(2,2-dimethylpropanoylamino)urea
SMILESCC(C)(C)CCNC(=O)NNC(=O)C(C)(C)C
InChIInChI=1S/C12H25N3O2/c1-11(2,3)7-8-13-10(17)15-14-9(16)12(4,5)6/h7-8H2,1-6H3,(H,14,16)(H2,13,15,17)
InChIKeyYGKLKJGYNPYRNT-UHFFFAOYSA-N
MW243.35 g/mol
LogP1.80
Rot. Bonds2

About 1-(3,3-dimethylbutyl)-3-(2,2-dimethylpropanoylamino)urea

1-(3,3-dimethylbutyl)-3-(2,2-dimethylpropanoylamino)urea (PubChem CID 126575146) has the molecular formula C12H25N3O2 and a molecular weight of 243.35 g/mol. Its IUPAC name is 1-(3,3-dimethylbutyl)-3-(2,2-dimethylpropanoylamino)urea.

Molecular Properties

Compound Name1-(3,3-dimethylbutyl)-3-(2,2-dimethylpropanoylamino)urea
PubChem CID126575146
Molecular FormulaC12H25N3O2
Molecular Weight243.35 g/mol
Exact Mass243.19
IUPAC Name1-(3,3-dimethylbutyl)-3-(2,2-dimethylpropanoylamino)urea
SMILESCC(C)(C)CCNC(=O)NNC(=O)C(C)(C)C
InChIInChI=1S/C12H25N3O2/c1-11(2,3)7-8-13-10(17)15-14-9(16)12(4,5)6/h7-8H2,1-6H3,(H,14,16)(H2,13,15,17)
InChIKeyYGKLKJGYNPYRNT-UHFFFAOYSA-N
XLogP1.80
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(3,3-dimethylbutyl)-3-(2,2-dimethylpropanoylamino)urea with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutyl)-3-(2,2-dimethylpropanoylamino)urea?
The IUPAC name of 1-(3,3-dimethylbutyl)-3-(2,2-dimethylpropanoylamino)urea (CID 126575146) is 1-(3,3-dimethylbutyl)-3-(2,2-dimethylpropanoylamino)urea.
What is the SMILES notation for 1-(3,3-dimethylbutyl)-3-(2,2-dimethylpropanoylamino)urea?
The canonical SMILES for 1-(3,3-dimethylbutyl)-3-(2,2-dimethylpropanoylamino)urea is CC(C)(C)CCNC(=O)NNC(=O)C(C)(C)C.
What is the InChIKey of 1-(3,3-dimethylbutyl)-3-(2,2-dimethylpropanoylamino)urea?
The InChIKey is YGKLKJGYNPYRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O2/c1-11(2,3)7-8-13-10(17)15-14-9(16)12(4,5)6/h7-8H2,1-6H3,(H,14,16)(H2,13,15,17).
What are the key properties of 1-(3,3-dimethylbutyl)-3-(2,2-dimethylpropanoylamino)urea?
1-(3,3-dimethylbutyl)-3-(2,2-dimethylpropanoylamino)urea has a molecular weight of 243.35 g/mol, XLogP of 1.80, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutyl)-3-(2,2-dimethylpropanoylamino)urea is sourced from PubChem (CID 126575146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).