1-[2-(1-cyclooctyl-5-methylimidazol-2-yl)ethyl]-3-methylurea

C16H28N4O — CID 110203804

IUPAC1-[2-(1-cyclooctyl-5-methylimidazol-2-yl)ethyl]-3-methylurea
SMILESCNC(=O)NCCc1ncc(C)n1C1CCCCCCC1
InChIInChI=1S/C16H28N4O/c1-13-12-19-15(10-11-18-16(21)17-2)20(13)14-8-6-4-3-5-7-9-14/h12,14H,3-11H2,1-2H3,(H2,17,18,21)
InChIKeyJWCSGPQDPLVLRO-UHFFFAOYSA-N
MW292.43 g/mol
LogP2.95
Rot. Bonds4

About 1-[2-(1-cyclooctyl-5-methylimidazol-2-yl)ethyl]-3-methylurea

1-[2-(1-cyclooctyl-5-methylimidazol-2-yl)ethyl]-3-methylurea (PubChem CID 110203804) has the molecular formula C16H28N4O and a molecular weight of 292.43 g/mol. Its IUPAC name is 1-[2-(1-cyclooctyl-5-methylimidazol-2-yl)ethyl]-3-methylurea.

Molecular Properties

Compound Name1-[2-(1-cyclooctyl-5-methylimidazol-2-yl)ethyl]-3-methylurea
PubChem CID110203804
Molecular FormulaC16H28N4O
Molecular Weight292.43 g/mol
Exact Mass292.23
IUPAC Name1-[2-(1-cyclooctyl-5-methylimidazol-2-yl)ethyl]-3-methylurea
SMILESCNC(=O)NCCc1ncc(C)n1C1CCCCCCC1
InChIInChI=1S/C16H28N4O/c1-13-12-19-15(10-11-18-16(21)17-2)20(13)14-8-6-4-3-5-7-9-14/h12,14H,3-11H2,1-2H3,(H2,17,18,21)
InChIKeyJWCSGPQDPLVLRO-UHFFFAOYSA-N
XLogP2.95
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-cyclooctyl-5-methylimidazol-2-yl)ethyl]-3-methylurea?
The IUPAC name of 1-[2-(1-cyclooctyl-5-methylimidazol-2-yl)ethyl]-3-methylurea (CID 110203804) is 1-[2-(1-cyclooctyl-5-methylimidazol-2-yl)ethyl]-3-methylurea.
What is the SMILES notation for 1-[2-(1-cyclooctyl-5-methylimidazol-2-yl)ethyl]-3-methylurea?
The canonical SMILES for 1-[2-(1-cyclooctyl-5-methylimidazol-2-yl)ethyl]-3-methylurea is CNC(=O)NCCc1ncc(C)n1C1CCCCCCC1.
What is the InChIKey of 1-[2-(1-cyclooctyl-5-methylimidazol-2-yl)ethyl]-3-methylurea?
The InChIKey is JWCSGPQDPLVLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O/c1-13-12-19-15(10-11-18-16(21)17-2)20(13)14-8-6-4-3-5-7-9-14/h12,14H,3-11H2,1-2H3,(H2,17,18,21).
What are the key properties of 1-[2-(1-cyclooctyl-5-methylimidazol-2-yl)ethyl]-3-methylurea?
1-[2-(1-cyclooctyl-5-methylimidazol-2-yl)ethyl]-3-methylurea has a molecular weight of 292.43 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-cyclooctyl-5-methylimidazol-2-yl)ethyl]-3-methylurea is sourced from PubChem (CID 110203804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).