2-methyl-3-(5-methylimidazol-1-yl)-1-(4-pentoxy-5,6,7,8-tetrahydronaphthalen-1-yl)propan-1-one

C23H32N2O2 — CID 139924559

IUPAC2-methyl-3-(5-methylimidazol-1-yl)-1-(4-pentoxy-5,6,7,8-tetrahydronaphthalen-1-yl)propan-1-one
SMILESCCCCCOc1ccc(C(=O)C(C)Cn2cncc2C)c2c1CCCC2
InChIInChI=1S/C23H32N2O2/c1-4-5-8-13-27-22-12-11-21(19-9-6-7-10-20(19)22)23(26)17(2)15-25-16-24-14-18(25)3/h11-12,14,16-17H,4-10,13,15H2,1-3H3
InChIKeyZKENDHUYCLPMPF-UHFFFAOYSA-N
MW368.52 g/mol
LogP5.16
Rot. Bonds9

About 2-methyl-3-(5-methylimidazol-1-yl)-1-(4-pentoxy-5,6,7,8-tetrahydronaphthalen-1-yl)propan-1-one

2-methyl-3-(5-methylimidazol-1-yl)-1-(4-pentoxy-5,6,7,8-tetrahydronaphthalen-1-yl)propan-1-one (PubChem CID 139924559) has the molecular formula C23H32N2O2 and a molecular weight of 368.52 g/mol. Its IUPAC name is 2-methyl-3-(5-methylimidazol-1-yl)-1-(4-pentoxy-5,6,7,8-tetrahydronaphthalen-1-yl)propan-1-one.

Molecular Properties

Compound Name2-methyl-3-(5-methylimidazol-1-yl)-1-(4-pentoxy-5,6,7,8-tetrahydronaphthalen-1-yl)propan-1-one
PubChem CID139924559
Molecular FormulaC23H32N2O2
Molecular Weight368.52 g/mol
Exact Mass368.25
IUPAC Name2-methyl-3-(5-methylimidazol-1-yl)-1-(4-pentoxy-5,6,7,8-tetrahydronaphthalen-1-yl)propan-1-one
SMILESCCCCCOc1ccc(C(=O)C(C)Cn2cncc2C)c2c1CCCC2
InChIInChI=1S/C23H32N2O2/c1-4-5-8-13-27-22-12-11-21(19-9-6-7-10-20(19)22)23(26)17(2)15-25-16-24-14-18(25)3/h11-12,14,16-17H,4-10,13,15H2,1-3H3
InChIKeyZKENDHUYCLPMPF-UHFFFAOYSA-N
XLogP5.16
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.52
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(5-methylimidazol-1-yl)methyl]-1-(4-propoxy-5,6,7,8-tetrahydronaphthalen-1-yl)butan-1-one
CID 139921028
5-methyl-1-[(E)-2-methyl-3-(4-pentoxy-5,6,7,8-tetrahydronaphthalen-1-yl)prop-2-enyl]imidazole
CID 139924548
2-methylidene-1-(4-pentoxy-5,6,7,8-tetrahydronaphthalen-1-yl)butan-1-one
CID 139920993
2-[(4-methylimidazol-1-yl)methyl]-1-(4-propoxy-5,6,7,8-tetrahydronaphthalen-1-yl)butan-1-one
CID 139921060
1-(4-ethoxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-(imidazol-1-ylmethyl)butan-1-one
CID 139921049
3,4-dipentoxy-N-propan-2-ylbenzamide
CID 3575779
1-(2,3-dimethyl-4-propoxyphenyl)-2-methyl-3-piperazin-1-ylpropan-1-one
CID 82266405
5-butoxy-1,2,3,4-tetrahydronaphthalene
CID 57014002
2-pentoxyterephthalic acid
CID 86182031
2-methyl-5-(5,6,7,8-tetrahydronaphthalen-1-yloxy)pentanoic acid
CID 112511655
2-octadecoxyterephthalic acid
CID 142668937
4-octoxypyridine-3-carboxylic acid
CID 81226157

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(5-methylimidazol-1-yl)-1-(4-pentoxy-5,6,7,8-tetrahydronaphthalen-1-yl)propan-1-one?
The IUPAC name of 2-methyl-3-(5-methylimidazol-1-yl)-1-(4-pentoxy-5,6,7,8-tetrahydronaphthalen-1-yl)propan-1-one (CID 139924559) is 2-methyl-3-(5-methylimidazol-1-yl)-1-(4-pentoxy-5,6,7,8-tetrahydronaphthalen-1-yl)propan-1-one.
What is the SMILES notation for 2-methyl-3-(5-methylimidazol-1-yl)-1-(4-pentoxy-5,6,7,8-tetrahydronaphthalen-1-yl)propan-1-one?
The canonical SMILES for 2-methyl-3-(5-methylimidazol-1-yl)-1-(4-pentoxy-5,6,7,8-tetrahydronaphthalen-1-yl)propan-1-one is CCCCCOc1ccc(C(=O)C(C)Cn2cncc2C)c2c1CCCC2.
What is the InChIKey of 2-methyl-3-(5-methylimidazol-1-yl)-1-(4-pentoxy-5,6,7,8-tetrahydronaphthalen-1-yl)propan-1-one?
The InChIKey is ZKENDHUYCLPMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O2/c1-4-5-8-13-27-22-12-11-21(19-9-6-7-10-20(19)22)23(26)17(2)15-25-16-24-14-18(25)3/h11-12,14,16-17H,4-10,13,15H2,1-3H3.
What are the key properties of 2-methyl-3-(5-methylimidazol-1-yl)-1-(4-pentoxy-5,6,7,8-tetrahydronaphthalen-1-yl)propan-1-one?
2-methyl-3-(5-methylimidazol-1-yl)-1-(4-pentoxy-5,6,7,8-tetrahydronaphthalen-1-yl)propan-1-one has a molecular weight of 368.52 g/mol, XLogP of 5.16, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(5-methylimidazol-1-yl)-1-(4-pentoxy-5,6,7,8-tetrahydronaphthalen-1-yl)propan-1-one is sourced from PubChem (CID 139924559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).