1-(1-ethylbenzimidazol-2-yl)-3-methoxyhexan-2-one

C16H22N2O2 — CID 116708087

IUPAC1-(1-ethylbenzimidazol-2-yl)-3-methoxyhexan-2-one
SMILESCCCC(OC)C(=O)Cc1nc2ccccc2n1CC
InChIInChI=1S/C16H22N2O2/c1-4-8-15(20-3)14(19)11-16-17-12-9-6-7-10-13(12)18(16)5-2/h6-7,9-10,15H,4-5,8,11H2,1-3H3
InChIKeyCCIUHYWRJFGOJQ-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.98
Rot. Bonds7

About 1-(1-ethylbenzimidazol-2-yl)-3-methoxyhexan-2-one

1-(1-ethylbenzimidazol-2-yl)-3-methoxyhexan-2-one (PubChem CID 116708087) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 1-(1-ethylbenzimidazol-2-yl)-3-methoxyhexan-2-one.

Molecular Properties

Compound Name1-(1-ethylbenzimidazol-2-yl)-3-methoxyhexan-2-one
PubChem CID116708087
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name1-(1-ethylbenzimidazol-2-yl)-3-methoxyhexan-2-one
SMILESCCCC(OC)C(=O)Cc1nc2ccccc2n1CC
InChIInChI=1S/C16H22N2O2/c1-4-8-15(20-3)14(19)11-16-17-12-9-6-7-10-13(12)18(16)5-2/h6-7,9-10,15H,4-5,8,11H2,1-3H3
InChIKeyCCIUHYWRJFGOJQ-UHFFFAOYSA-N
XLogP2.98
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-ethylbenzimidazol-2-yl)-3-propylhexan-2-one
CID 115782747
1,3-bis(1-ethylbenzimidazol-2-yl)propan-2-one
CID 91072390
1-(1-ethylbenzimidazol-2-yl)-3,3-dimethylbutan-2-one
CID 79753443
3-methyl-1-(1-propylbenzimidazol-2-yl)hexan-2-one
CID 115781923
1-(1-ethylbenzimidazol-2-yl)butan-2-one
CID 79754082
3-amino-3-ethyl-1-(1-ethylbenzimidazol-2-yl)pentan-2-one
CID 116592819
1-(1-ethylbenzimidazol-2-yl)-3-methyl-4-(methylamino)butan-2-one
CID 116587001
ethyl 2-[(1-ethylbenzimidazol-2-yl)methyl]butanoate
CID 79753663
3-amino-1-(1-ethylbenzimidazol-2-yl)-4,4,4-trifluoro-3-methylbutan-2-one
CID 116593122
3-amino-1-(1-ethylbenzimidazol-2-yl)-3-methylhexan-2-one
CID 116557165
3-hydroxy-1-(1-propylbenzimidazol-2-yl)pentan-2-one
CID 103453160
2-(1-ethylbenzimidazol-2-yl)-1-pyrimidin-2-ylethanone
CID 79753775

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethylbenzimidazol-2-yl)-3-methoxyhexan-2-one?
The IUPAC name of 1-(1-ethylbenzimidazol-2-yl)-3-methoxyhexan-2-one (CID 116708087) is 1-(1-ethylbenzimidazol-2-yl)-3-methoxyhexan-2-one.
What is the SMILES notation for 1-(1-ethylbenzimidazol-2-yl)-3-methoxyhexan-2-one?
The canonical SMILES for 1-(1-ethylbenzimidazol-2-yl)-3-methoxyhexan-2-one is CCCC(OC)C(=O)Cc1nc2ccccc2n1CC.
What is the InChIKey of 1-(1-ethylbenzimidazol-2-yl)-3-methoxyhexan-2-one?
The InChIKey is CCIUHYWRJFGOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-4-8-15(20-3)14(19)11-16-17-12-9-6-7-10-13(12)18(16)5-2/h6-7,9-10,15H,4-5,8,11H2,1-3H3.
What are the key properties of 1-(1-ethylbenzimidazol-2-yl)-3-methoxyhexan-2-one?
1-(1-ethylbenzimidazol-2-yl)-3-methoxyhexan-2-one has a molecular weight of 274.36 g/mol, XLogP of 2.98, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylbenzimidazol-2-yl)-3-methoxyhexan-2-one is sourced from PubChem (CID 116708087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).