(3R)-3-(3-ethyl-7-fluoro-1-oxido-2H-benzimidazol-1-ium-1-yl)-3-(3-fluorophenyl)-N-methylpropan-1-amine;hydrochloride

C19H24ClF2N3O — CID 87484912

IUPAC(3R)-3-(3-ethyl-7-fluoro-1-oxido-2H-benzimidazol-1-ium-1-yl)-3-(3-fluorophenyl)-N-methylpropan-1-amine;hydrochloride
SMILESCCN1C[N+]([O-])([C@H](CCNC)c2cccc(F)c2)c2c(F)cccc21.Cl
InChIInChI=1S/C19H23F2N3O.ClH/c1-3-23-13-24(25,19-16(21)8-5-9-17(19)23)18(10-11-22-2)14-6-4-7-15(20)12-14;/h4-9,12,18,22H,3,10-11,13H2,1-2H3;1H/t18-,24?;/m1./s1
InChIKeyNUAFUCNYBBEMMK-SUNMCNBVSA-N
MW383.87 g/mol
LogP4.34
Rot. Bonds6

About (3R)-3-(3-ethyl-7-fluoro-1-oxido-2H-benzimidazol-1-ium-1-yl)-3-(3-fluorophenyl)-N-methylpropan-1-amine;hydrochloride

(3R)-3-(3-ethyl-7-fluoro-1-oxido-2H-benzimidazol-1-ium-1-yl)-3-(3-fluorophenyl)-N-methylpropan-1-amine;hydrochloride (PubChem CID 87484912) has the molecular formula C19H24ClF2N3O and a molecular weight of 383.87 g/mol. Its IUPAC name is (3R)-3-(3-ethyl-7-fluoro-1-oxido-2H-benzimidazol-1-ium-1-yl)-3-(3-fluorophenyl)-N-methylpropan-1-amine;hydrochloride.

Molecular Properties

Compound Name(3R)-3-(3-ethyl-7-fluoro-1-oxido-2H-benzimidazol-1-ium-1-yl)-3-(3-fluorophenyl)-N-methylpropan-1-amine;hydrochloride
PubChem CID87484912
Molecular FormulaC19H24ClF2N3O
Molecular Weight383.87 g/mol
Exact Mass383.16
IUPAC Name(3R)-3-(3-ethyl-7-fluoro-1-oxido-2H-benzimidazol-1-ium-1-yl)-3-(3-fluorophenyl)-N-methylpropan-1-amine;hydrochloride
SMILESCCN1C[N+]([O-])([C@H](CCNC)c2cccc(F)c2)c2c(F)cccc21.Cl
InChIInChI=1S/C19H23F2N3O.ClH/c1-3-23-13-24(25,19-16(21)8-5-9-17(19)23)18(10-11-22-2)14-6-4-7-15(20)12-14;/h4-9,12,18,22H,3,10-11,13H2,1-2H3;1H/t18-,24?;/m1./s1
InChIKeyNUAFUCNYBBEMMK-SUNMCNBVSA-N
XLogP4.34
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.87
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-(2,3-dihydropyrrolo[3,2-b]pyridin-1-yl)-3-(3-fluorophenyl)-N-methylpropan-1-amine
CID 137443103
(3R)-3-(3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-3-(3-fluorophenyl)-N-methylpropan-1-amine
CID 137443164
2-(3-fluorophenyl)-N-[2-(methylamino)ethyl]propanamide
CID 119500340
3,3-bis(3-fluorophenyl)-N,2-dimethylpropan-1-amine
CID 22708359
N-[(1R)-1-(3-fluorophenyl)ethyl]-4-methylpentan-1-amine
CID 83155543
1-(3-fluorophenyl)-N,3-dimethylpentan-1-amine
CID 62607548
2-(3-fluorophenyl)-N,3-dimethylpentan-1-amine
CID 79446365
(1R)-1-(3-fluorophenyl)-N-methylpropan-1-amine
CID 93312415
1-(1-ethyl-4-fluoro-2,3-dihydroindol-3-yl)-N-methylpropan-2-amine
CID 117200112
3-(3-fluorophenyl)-N-methylpentan-2-amine
CID 114873130
N-ethyl-2-(3-fluorophenyl)hexan-3-amine
CID 83051952
(1S,2R)-1-(3-ethyl-2,3-dihydroindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol;hydrochloride
CID 45139783

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3-ethyl-7-fluoro-1-oxido-2H-benzimidazol-1-ium-1-yl)-3-(3-fluorophenyl)-N-methylpropan-1-amine;hydrochloride?
The IUPAC name of (3R)-3-(3-ethyl-7-fluoro-1-oxido-2H-benzimidazol-1-ium-1-yl)-3-(3-fluorophenyl)-N-methylpropan-1-amine;hydrochloride (CID 87484912) is (3R)-3-(3-ethyl-7-fluoro-1-oxido-2H-benzimidazol-1-ium-1-yl)-3-(3-fluorophenyl)-N-methylpropan-1-amine;hydrochloride.
What is the SMILES notation for (3R)-3-(3-ethyl-7-fluoro-1-oxido-2H-benzimidazol-1-ium-1-yl)-3-(3-fluorophenyl)-N-methylpropan-1-amine;hydrochloride?
The canonical SMILES for (3R)-3-(3-ethyl-7-fluoro-1-oxido-2H-benzimidazol-1-ium-1-yl)-3-(3-fluorophenyl)-N-methylpropan-1-amine;hydrochloride is CCN1C[N+]([O-])([C@H](CCNC)c2cccc(F)c2)c2c(F)cccc21.Cl.
What is the InChIKey of (3R)-3-(3-ethyl-7-fluoro-1-oxido-2H-benzimidazol-1-ium-1-yl)-3-(3-fluorophenyl)-N-methylpropan-1-amine;hydrochloride?
The InChIKey is NUAFUCNYBBEMMK-SUNMCNBVSA-N. The full InChI is InChI=1S/C19H23F2N3O.ClH/c1-3-23-13-24(25,19-16(21)8-5-9-17(19)23)18(10-11-22-2)14-6-4-7-15(20)12-14;/h4-9,12,18,22H,3,10-11,13H2,1-2H3;1H/t18-,24?;/m1./s1.
What are the key properties of (3R)-3-(3-ethyl-7-fluoro-1-oxido-2H-benzimidazol-1-ium-1-yl)-3-(3-fluorophenyl)-N-methylpropan-1-amine;hydrochloride?
(3R)-3-(3-ethyl-7-fluoro-1-oxido-2H-benzimidazol-1-ium-1-yl)-3-(3-fluorophenyl)-N-methylpropan-1-amine;hydrochloride has a molecular weight of 383.87 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3-ethyl-7-fluoro-1-oxido-2H-benzimidazol-1-ium-1-yl)-3-(3-fluorophenyl)-N-methylpropan-1-amine;hydrochloride is sourced from PubChem (CID 87484912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).