1-tert-butyl-3-[2-(2-methyl-1H-imidazol-5-yl)ethyl]urea

C11H20N4O — CID 110666641

IUPAC1-tert-butyl-3-[2-(2-methyl-1H-imidazol-5-yl)ethyl]urea
SMILESCc1ncc(CCNC(=O)NC(C)(C)C)[nH]1
InChIInChI=1S/C11H20N4O/c1-8-13-7-9(14-8)5-6-12-10(16)15-11(2,3)4/h7H,5-6H2,1-4H3,(H,13,14)(H2,12,15,16)
InChIKeyRBCFXOFUPDCCKL-UHFFFAOYSA-N
MW224.31 g/mol
LogP1.36
Rot. Bonds3

About 1-tert-butyl-3-[2-(2-methyl-1H-imidazol-5-yl)ethyl]urea

1-tert-butyl-3-[2-(2-methyl-1H-imidazol-5-yl)ethyl]urea (PubChem CID 110666641) has the molecular formula C11H20N4O and a molecular weight of 224.31 g/mol. Its IUPAC name is 1-tert-butyl-3-[2-(2-methyl-1H-imidazol-5-yl)ethyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[2-(2-methyl-1H-imidazol-5-yl)ethyl]urea
PubChem CID110666641
Molecular FormulaC11H20N4O
Molecular Weight224.31 g/mol
Exact Mass224.16
IUPAC Name1-tert-butyl-3-[2-(2-methyl-1H-imidazol-5-yl)ethyl]urea
SMILESCc1ncc(CCNC(=O)NC(C)(C)C)[nH]1
InChIInChI=1S/C11H20N4O/c1-8-13-7-9(14-8)5-6-12-10(16)15-11(2,3)4/h7H,5-6H2,1-4H3,(H,13,14)(H2,12,15,16)
InChIKeyRBCFXOFUPDCCKL-UHFFFAOYSA-N
XLogP1.36
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.31
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[2-(2-methyl-1H-imidazol-5-yl)ethyl]urea?
The IUPAC name of 1-tert-butyl-3-[2-(2-methyl-1H-imidazol-5-yl)ethyl]urea (CID 110666641) is 1-tert-butyl-3-[2-(2-methyl-1H-imidazol-5-yl)ethyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[2-(2-methyl-1H-imidazol-5-yl)ethyl]urea?
The canonical SMILES for 1-tert-butyl-3-[2-(2-methyl-1H-imidazol-5-yl)ethyl]urea is Cc1ncc(CCNC(=O)NC(C)(C)C)[nH]1.
What is the InChIKey of 1-tert-butyl-3-[2-(2-methyl-1H-imidazol-5-yl)ethyl]urea?
The InChIKey is RBCFXOFUPDCCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O/c1-8-13-7-9(14-8)5-6-12-10(16)15-11(2,3)4/h7H,5-6H2,1-4H3,(H,13,14)(H2,12,15,16).
What are the key properties of 1-tert-butyl-3-[2-(2-methyl-1H-imidazol-5-yl)ethyl]urea?
1-tert-butyl-3-[2-(2-methyl-1H-imidazol-5-yl)ethyl]urea has a molecular weight of 224.31 g/mol, XLogP of 1.36, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[2-(2-methyl-1H-imidazol-5-yl)ethyl]urea is sourced from PubChem (CID 110666641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).