2-[(2-fluoro-4,5-dimethoxyphenyl)methyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]ethanol

C16H22FN3O3 — CID 135106583

IUPAC2-[(2-fluoro-4,5-dimethoxyphenyl)methyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]ethanol
SMILESCOc1cc(F)c(CN(CCO)Cc2cnc(C)[nH]2)cc1OC
InChIInChI=1S/C16H22FN3O3/c1-11-18-8-13(19-11)10-20(4-5-21)9-12-6-15(22-2)16(23-3)7-14(12)17/h6-8,21H,4-5,9-10H2,1-3H3,(H,18,19)
InChIKeyHPRPNSKSSVHJKH-UHFFFAOYSA-N
MW323.37 g/mol
LogP1.87
Rot. Bonds8

About 2-[(2-fluoro-4,5-dimethoxyphenyl)methyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]ethanol

2-[(2-fluoro-4,5-dimethoxyphenyl)methyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]ethanol (PubChem CID 135106583) has the molecular formula C16H22FN3O3 and a molecular weight of 323.37 g/mol. Its IUPAC name is 2-[(2-fluoro-4,5-dimethoxyphenyl)methyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]ethanol.

Molecular Properties

Compound Name2-[(2-fluoro-4,5-dimethoxyphenyl)methyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]ethanol
PubChem CID135106583
Molecular FormulaC16H22FN3O3
Molecular Weight323.37 g/mol
Exact Mass323.16
IUPAC Name2-[(2-fluoro-4,5-dimethoxyphenyl)methyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]ethanol
SMILESCOc1cc(F)c(CN(CCO)Cc2cnc(C)[nH]2)cc1OC
InChIInChI=1S/C16H22FN3O3/c1-11-18-8-13(19-11)10-20(4-5-21)9-12-6-15(22-2)16(23-3)7-14(12)17/h6-8,21H,4-5,9-10H2,1-3H3,(H,18,19)
InChIKeyHPRPNSKSSVHJKH-UHFFFAOYSA-N
XLogP1.87
TPSA70.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluoro-4,5-dimethoxyphenyl)methyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]ethanol?
The IUPAC name of 2-[(2-fluoro-4,5-dimethoxyphenyl)methyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]ethanol (CID 135106583) is 2-[(2-fluoro-4,5-dimethoxyphenyl)methyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]ethanol.
What is the SMILES notation for 2-[(2-fluoro-4,5-dimethoxyphenyl)methyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]ethanol?
The canonical SMILES for 2-[(2-fluoro-4,5-dimethoxyphenyl)methyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]ethanol is COc1cc(F)c(CN(CCO)Cc2cnc(C)[nH]2)cc1OC.
What is the InChIKey of 2-[(2-fluoro-4,5-dimethoxyphenyl)methyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]ethanol?
The InChIKey is HPRPNSKSSVHJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O3/c1-11-18-8-13(19-11)10-20(4-5-21)9-12-6-15(22-2)16(23-3)7-14(12)17/h6-8,21H,4-5,9-10H2,1-3H3,(H,18,19).
What are the key properties of 2-[(2-fluoro-4,5-dimethoxyphenyl)methyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]ethanol?
2-[(2-fluoro-4,5-dimethoxyphenyl)methyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]ethanol has a molecular weight of 323.37 g/mol, XLogP of 1.87, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluoro-4,5-dimethoxyphenyl)methyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]ethanol is sourced from PubChem (CID 135106583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).