3-(4-methoxybutan-2-yl)-1,1-dimethylurea

C8H18N2O2 — CID 115603454

IUPAC3-(4-methoxybutan-2-yl)-1,1-dimethylurea
SMILESCOCCC(C)NC(=O)N(C)C
InChIInChI=1S/C8H18N2O2/c1-7(5-6-12-4)9-8(11)10(2)3/h7H,5-6H2,1-4H3,(H,9,11)
InChIKeyXQKQETSRPHFIBO-UHFFFAOYSA-N
MW174.24 g/mol
LogP0.68
Rot. Bonds4

About 3-(4-methoxybutan-2-yl)-1,1-dimethylurea

3-(4-methoxybutan-2-yl)-1,1-dimethylurea (PubChem CID 115603454) has the molecular formula C8H18N2O2 and a molecular weight of 174.24 g/mol. Its IUPAC name is 3-(4-methoxybutan-2-yl)-1,1-dimethylurea.

Molecular Properties

Compound Name3-(4-methoxybutan-2-yl)-1,1-dimethylurea
PubChem CID115603454
Molecular FormulaC8H18N2O2
Molecular Weight174.24 g/mol
Exact Mass174.14
IUPAC Name3-(4-methoxybutan-2-yl)-1,1-dimethylurea
SMILESCOCCC(C)NC(=O)N(C)C
InChIInChI=1S/C8H18N2O2/c1-7(5-6-12-4)9-8(11)10(2)3/h7H,5-6H2,1-4H3,(H,9,11)
InChIKeyXQKQETSRPHFIBO-UHFFFAOYSA-N
XLogP0.68
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxybutan-2-yl)-1,1-dimethylurea?
The IUPAC name of 3-(4-methoxybutan-2-yl)-1,1-dimethylurea (CID 115603454) is 3-(4-methoxybutan-2-yl)-1,1-dimethylurea.
What is the SMILES notation for 3-(4-methoxybutan-2-yl)-1,1-dimethylurea?
The canonical SMILES for 3-(4-methoxybutan-2-yl)-1,1-dimethylurea is COCCC(C)NC(=O)N(C)C.
What is the InChIKey of 3-(4-methoxybutan-2-yl)-1,1-dimethylurea?
The InChIKey is XQKQETSRPHFIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O2/c1-7(5-6-12-4)9-8(11)10(2)3/h7H,5-6H2,1-4H3,(H,9,11).
What are the key properties of 3-(4-methoxybutan-2-yl)-1,1-dimethylurea?
3-(4-methoxybutan-2-yl)-1,1-dimethylurea has a molecular weight of 174.24 g/mol, XLogP of 0.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxybutan-2-yl)-1,1-dimethylurea is sourced from PubChem (CID 115603454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).