1-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride

C23H27ClFN3O2 — CID 138961351

IUPAC1-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride
SMILESC=CCc1ccccc1OCC(O)CNC(c1cccc(F)c1)c1nccn1C.Cl
InChIInChI=1S/C23H26FN3O2.ClH/c1-3-7-17-8-4-5-11-21(17)29-16-20(28)15-26-22(23-25-12-13-27(23)2)18-9-6-10-19(24)14-18;/h3-6,8-14,20,22,26,28H,1,7,15-16H2,2H3;1H
InChIKeyVCIVAEQERQLQOQ-UHFFFAOYSA-N
MW431.94 g/mol
LogP3.83
Rot. Bonds10

About 1-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride

1-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride (PubChem CID 138961351) has the molecular formula C23H27ClFN3O2 and a molecular weight of 431.94 g/mol. Its IUPAC name is 1-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride
PubChem CID138961351
Molecular FormulaC23H27ClFN3O2
Molecular Weight431.94 g/mol
Exact Mass431.18
IUPAC Name1-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride
SMILESC=CCc1ccccc1OCC(O)CNC(c1cccc(F)c1)c1nccn1C.Cl
InChIInChI=1S/C23H26FN3O2.ClH/c1-3-7-17-8-4-5-11-21(17)29-16-20(28)15-26-22(23-25-12-13-27(23)2)18-9-6-10-19(24)14-18;/h3-6,8-14,20,22,26,28H,1,7,15-16H2,2H3;1H
InChIKeyVCIVAEQERQLQOQ-UHFFFAOYSA-N
XLogP3.83
TPSA59.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.94
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-naphthalen-2-yloxypropan-2-ol;hydrochloride
CID 138961359
1-(3,5-dimethylphenoxy)-3-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]propan-2-ol;hydrochloride
CID 138961277
1-(2-tert-butyl-4-methylphenoxy)-3-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]propan-2-ol
CID 138961354
1-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]propan-2-ol
CID 110022496
1-[(4-chlorophenyl)methoxy]-3-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]propan-2-ol;hydrochloride
CID 138961365
1-(4-fluorophenyl)-2-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]ethanol
CID 110883509
1-[[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-(2,3,5-trimethylphenoxy)propan-2-ol;hydrochloride
CID 138959186
1-(4-ethylphenoxy)-3-[[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]propan-2-ol;hydrochloride
CID 138959248
(1S)-1-(3-fluorophenyl)-N-[(3-fluorophenyl)methyl]-1-(1-methylimidazol-2-yl)methanamine
CID 92854425
2,3-dihydroxybutanedioic acid;1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 66615141
N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2-phenoxypropanamide
CID 47014676
N-[1-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-1-oxopropan-2-yl]-2,2-dimethylpropanamide
CID 42942160

Frequently Asked Questions

What is the IUPAC name of 1-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride?
The IUPAC name of 1-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride (CID 138961351) is 1-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride.
What is the SMILES notation for 1-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride?
The canonical SMILES for 1-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride is C=CCc1ccccc1OCC(O)CNC(c1cccc(F)c1)c1nccn1C.Cl.
What is the InChIKey of 1-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride?
The InChIKey is VCIVAEQERQLQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O2.ClH/c1-3-7-17-8-4-5-11-21(17)29-16-20(28)15-26-22(23-25-12-13-27(23)2)18-9-6-10-19(24)14-18;/h3-6,8-14,20,22,26,28H,1,7,15-16H2,2H3;1H.
What are the key properties of 1-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride?
1-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride has a molecular weight of 431.94 g/mol, XLogP of 3.83, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride is sourced from PubChem (CID 138961351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).