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

C22H30N2O2 — CID 139921028

IUPAC2-[(5-methylimidazol-1-yl)methyl]-1-(4-propoxy-5,6,7,8-tetrahydronaphthalen-1-yl)butan-1-one
SMILESCCCOc1ccc(C(=O)C(CC)Cn2cncc2C)c2c1CCCC2
InChIInChI=1S/C22H30N2O2/c1-4-12-26-21-11-10-20(18-8-6-7-9-19(18)21)22(25)17(5-2)14-24-15-23-13-16(24)3/h10-11,13,15,17H,4-9,12,14H2,1-3H3
InChIKeyGKVAORIEHWQTDQ-UHFFFAOYSA-N
MW354.49 g/mol
LogP4.77
Rot. Bonds8

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

2-[(5-methylimidazol-1-yl)methyl]-1-(4-propoxy-5,6,7,8-tetrahydronaphthalen-1-yl)butan-1-one (PubChem CID 139921028) has the molecular formula C22H30N2O2 and a molecular weight of 354.49 g/mol. Its IUPAC name is 2-[(5-methylimidazol-1-yl)methyl]-1-(4-propoxy-5,6,7,8-tetrahydronaphthalen-1-yl)butan-1-one.

Molecular Properties

Compound Name2-[(5-methylimidazol-1-yl)methyl]-1-(4-propoxy-5,6,7,8-tetrahydronaphthalen-1-yl)butan-1-one
PubChem CID139921028
Molecular FormulaC22H30N2O2
Molecular Weight354.49 g/mol
Exact Mass354.23
IUPAC Name2-[(5-methylimidazol-1-yl)methyl]-1-(4-propoxy-5,6,7,8-tetrahydronaphthalen-1-yl)butan-1-one
SMILESCCCOc1ccc(C(=O)C(CC)Cn2cncc2C)c2c1CCCC2
InChIInChI=1S/C22H30N2O2/c1-4-12-26-21-11-10-20(18-8-6-7-9-19(18)21)22(25)17(5-2)14-24-15-23-13-16(24)3/h10-11,13,15,17H,4-9,12,14H2,1-3H3
InChIKeyGKVAORIEHWQTDQ-UHFFFAOYSA-N
XLogP4.77
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methylimidazol-1-yl)methyl]-1-(4-propoxy-5,6,7,8-tetrahydronaphthalen-1-yl)butan-1-one?
The IUPAC name of 2-[(5-methylimidazol-1-yl)methyl]-1-(4-propoxy-5,6,7,8-tetrahydronaphthalen-1-yl)butan-1-one (CID 139921028) is 2-[(5-methylimidazol-1-yl)methyl]-1-(4-propoxy-5,6,7,8-tetrahydronaphthalen-1-yl)butan-1-one.
What is the SMILES notation for 2-[(5-methylimidazol-1-yl)methyl]-1-(4-propoxy-5,6,7,8-tetrahydronaphthalen-1-yl)butan-1-one?
The canonical SMILES for 2-[(5-methylimidazol-1-yl)methyl]-1-(4-propoxy-5,6,7,8-tetrahydronaphthalen-1-yl)butan-1-one is CCCOc1ccc(C(=O)C(CC)Cn2cncc2C)c2c1CCCC2.
What is the InChIKey of 2-[(5-methylimidazol-1-yl)methyl]-1-(4-propoxy-5,6,7,8-tetrahydronaphthalen-1-yl)butan-1-one?
The InChIKey is GKVAORIEHWQTDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O2/c1-4-12-26-21-11-10-20(18-8-6-7-9-19(18)21)22(25)17(5-2)14-24-15-23-13-16(24)3/h10-11,13,15,17H,4-9,12,14H2,1-3H3.
What are the key properties of 2-[(5-methylimidazol-1-yl)methyl]-1-(4-propoxy-5,6,7,8-tetrahydronaphthalen-1-yl)butan-1-one?
2-[(5-methylimidazol-1-yl)methyl]-1-(4-propoxy-5,6,7,8-tetrahydronaphthalen-1-yl)butan-1-one has a molecular weight of 354.49 g/mol, XLogP of 4.77, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methylimidazol-1-yl)methyl]-1-(4-propoxy-5,6,7,8-tetrahydronaphthalen-1-yl)butan-1-one is sourced from PubChem (CID 139921028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).