1-(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-[(2-methylimidazol-1-yl)methyl]butan-1-one

C20H26N2O2 — CID 139921025

IUPAC1-(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-[(2-methylimidazol-1-yl)methyl]butan-1-one
SMILESCCC(Cn1ccnc1C)C(=O)c1ccc(OC)c2c1CCCC2
InChIInChI=1S/C20H26N2O2/c1-4-15(13-22-12-11-21-14(22)2)20(23)18-9-10-19(24-3)17-8-6-5-7-16(17)18/h9-12,15H,4-8,13H2,1-3H3
InChIKeyDULOZGDZPUQYDC-UHFFFAOYSA-N
MW326.44 g/mol
LogP3.99
Rot. Bonds6

About 1-(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-[(2-methylimidazol-1-yl)methyl]butan-1-one

1-(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-[(2-methylimidazol-1-yl)methyl]butan-1-one (PubChem CID 139921025) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is 1-(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-[(2-methylimidazol-1-yl)methyl]butan-1-one.

Molecular Properties

Compound Name1-(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-[(2-methylimidazol-1-yl)methyl]butan-1-one
PubChem CID139921025
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC Name1-(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-[(2-methylimidazol-1-yl)methyl]butan-1-one
SMILESCCC(Cn1ccnc1C)C(=O)c1ccc(OC)c2c1CCCC2
InChIInChI=1S/C20H26N2O2/c1-4-15(13-22-12-11-21-14(22)2)20(23)18-9-10-19(24-3)17-8-6-5-7-16(17)18/h9-12,15H,4-8,13H2,1-3H3
InChIKeyDULOZGDZPUQYDC-UHFFFAOYSA-N
XLogP3.99
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-[(2-methylimidazol-1-yl)methyl]butan-1-one?
The IUPAC name of 1-(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-[(2-methylimidazol-1-yl)methyl]butan-1-one (CID 139921025) is 1-(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-[(2-methylimidazol-1-yl)methyl]butan-1-one.
What is the SMILES notation for 1-(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-[(2-methylimidazol-1-yl)methyl]butan-1-one?
The canonical SMILES for 1-(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-[(2-methylimidazol-1-yl)methyl]butan-1-one is CCC(Cn1ccnc1C)C(=O)c1ccc(OC)c2c1CCCC2.
What is the InChIKey of 1-(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-[(2-methylimidazol-1-yl)methyl]butan-1-one?
The InChIKey is DULOZGDZPUQYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2/c1-4-15(13-22-12-11-21-14(22)2)20(23)18-9-10-19(24-3)17-8-6-5-7-16(17)18/h9-12,15H,4-8,13H2,1-3H3.
What are the key properties of 1-(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-[(2-methylimidazol-1-yl)methyl]butan-1-one?
1-(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-[(2-methylimidazol-1-yl)methyl]butan-1-one has a molecular weight of 326.44 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-[(2-methylimidazol-1-yl)methyl]butan-1-one is sourced from PubChem (CID 139921025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).