1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-3-[(1-ethylimidazol-2-yl)methyl]urea

C15H24N4O2 — CID 128611605

IUPAC1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-3-[(1-ethylimidazol-2-yl)methyl]urea
SMILESCCn1ccnc1CNC(=O)NC1CCCC2OCCC12
InChIInChI=1S/C15H24N4O2/c1-2-19-8-7-16-14(19)10-17-15(20)18-12-4-3-5-13-11(12)6-9-21-13/h7-8,11-13H,2-6,9-10H2,1H3,(H2,17,18,20)
InChIKeyNQALYLDRXHNIHH-UHFFFAOYSA-N
MW292.38 g/mol
LogP1.66
Rot. Bonds4

About 1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-3-[(1-ethylimidazol-2-yl)methyl]urea

1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-3-[(1-ethylimidazol-2-yl)methyl]urea (PubChem CID 128611605) has the molecular formula C15H24N4O2 and a molecular weight of 292.38 g/mol. Its IUPAC name is 1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-3-[(1-ethylimidazol-2-yl)methyl]urea.

Molecular Properties

Compound Name1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-3-[(1-ethylimidazol-2-yl)methyl]urea
PubChem CID128611605
Molecular FormulaC15H24N4O2
Molecular Weight292.38 g/mol
Exact Mass292.19
IUPAC Name1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-3-[(1-ethylimidazol-2-yl)methyl]urea
SMILESCCn1ccnc1CNC(=O)NC1CCCC2OCCC12
InChIInChI=1S/C15H24N4O2/c1-2-19-8-7-16-14(19)10-17-15(20)18-12-4-3-5-13-11(12)6-9-21-13/h7-8,11-13H,2-6,9-10H2,1H3,(H2,17,18,20)
InChIKeyNQALYLDRXHNIHH-UHFFFAOYSA-N
XLogP1.66
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-3-[(1-ethylimidazol-2-yl)methyl]urea?
The IUPAC name of 1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-3-[(1-ethylimidazol-2-yl)methyl]urea (CID 128611605) is 1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-3-[(1-ethylimidazol-2-yl)methyl]urea.
What is the SMILES notation for 1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-3-[(1-ethylimidazol-2-yl)methyl]urea?
The canonical SMILES for 1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-3-[(1-ethylimidazol-2-yl)methyl]urea is CCn1ccnc1CNC(=O)NC1CCCC2OCCC12.
What is the InChIKey of 1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-3-[(1-ethylimidazol-2-yl)methyl]urea?
The InChIKey is NQALYLDRXHNIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O2/c1-2-19-8-7-16-14(19)10-17-15(20)18-12-4-3-5-13-11(12)6-9-21-13/h7-8,11-13H,2-6,9-10H2,1H3,(H2,17,18,20).
What are the key properties of 1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-3-[(1-ethylimidazol-2-yl)methyl]urea?
1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-3-[(1-ethylimidazol-2-yl)methyl]urea has a molecular weight of 292.38 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-3-[(1-ethylimidazol-2-yl)methyl]urea is sourced from PubChem (CID 128611605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).