[4-[(1S)-3-(3,4-difluorophenoxy)-1-(methylamino)propyl]phenyl] N,N-dimethylcarbamate;hydrochloride

C19H23ClF2N2O3 — CID 68819435

IUPAC[4-[(1S)-3-(3,4-difluorophenoxy)-1-(methylamino)propyl]phenyl] N,N-dimethylcarbamate;hydrochloride
SMILESCN[C@@H](CCOc1ccc(F)c(F)c1)c1ccc(OC(=O)N(C)C)cc1.Cl
InChIInChI=1S/C19H22F2N2O3.ClH/c1-22-18(10-11-25-15-8-9-16(20)17(21)12-15)13-4-6-14(7-5-13)26-19(24)23(2)3;/h4-9,12,18,22H,10-11H2,1-3H3;1H/t18-;/m0./s1
InChIKeyXQIQBCQJPAGYTL-FERBBOLQSA-N
MW400.85 g/mol
LogP4.18
Rot. Bonds7

About [4-[(1S)-3-(3,4-difluorophenoxy)-1-(methylamino)propyl]phenyl] N,N-dimethylcarbamate;hydrochloride

[4-[(1S)-3-(3,4-difluorophenoxy)-1-(methylamino)propyl]phenyl] N,N-dimethylcarbamate;hydrochloride (PubChem CID 68819435) has the molecular formula C19H23ClF2N2O3 and a molecular weight of 400.85 g/mol. Its IUPAC name is [4-[(1S)-3-(3,4-difluorophenoxy)-1-(methylamino)propyl]phenyl] N,N-dimethylcarbamate;hydrochloride.

Molecular Properties

Compound Name[4-[(1S)-3-(3,4-difluorophenoxy)-1-(methylamino)propyl]phenyl] N,N-dimethylcarbamate;hydrochloride
PubChem CID68819435
Molecular FormulaC19H23ClF2N2O3
Molecular Weight400.85 g/mol
Exact Mass400.14
IUPAC Name[4-[(1S)-3-(3,4-difluorophenoxy)-1-(methylamino)propyl]phenyl] N,N-dimethylcarbamate;hydrochloride
SMILESCN[C@@H](CCOc1ccc(F)c(F)c1)c1ccc(OC(=O)N(C)C)cc1.Cl
InChIInChI=1S/C19H22F2N2O3.ClH/c1-22-18(10-11-25-15-8-9-16(20)17(21)12-15)13-4-6-14(7-5-13)26-19(24)23(2)3;/h4-9,12,18,22H,10-11H2,1-3H3;1H/t18-;/m0./s1
InChIKeyXQIQBCQJPAGYTL-FERBBOLQSA-N
XLogP4.18
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.85
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [4-[(1S)-3-(3,4-difluorophenoxy)-1-(methylamino)propyl]phenyl] N,N-dimethylcarbamate;hydrochloride with MolForge

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Related Compounds

[4-[(1R)-3-(3,4-difluorophenoxy)-1-(methylamino)propyl]phenyl] N,N-dimethylcarbamate;hydrochloride
CID 68822128
[4-[(1S)-3-(3,4-difluorophenoxy)-1-(methylamino)propyl]phenyl] N,N-dimethylcarbamate
CID 68819436
[4-[1-(methylamino)-3-phenoxypropyl]phenyl] N,N-dimethylcarbamate
CID 25050115
[4-[(1R)-1-(methylamino)-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate;hydrochloride
CID 68818703
[4-[(1R)-1-(methylamino)-3-(4-methylphenyl)sulfanylpropyl]phenyl] N,N-dimethylcarbamate;hydrochloride
CID 139959807
[4-[1-(dimethylamino)-3-(2,3,4-trifluorophenoxy)propyl]phenyl] N,N-dimethylcarbamate;hydrochloride
CID 68872755
[4-[3-(N-acetyl-3-fluoroanilino)-1-(methylamino)propyl]phenyl] N,N-dimethylcarbamate
CID 139959789
[2-methyl-4-[(1R)-1-(methylamino)-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate;hydrochloride
CID 68818934
ethyl 4-(3,4-difluorophenoxy)-2-(methylamino)butanoate
CID 63035662
[1-[3-(dimethylcarbamoyloxy)phenyl]-3-(4-fluorophenoxy)propyl]carbamic acid
CID 68821193
[3-[3-(4-fluorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] N,N-dimethylcarbamate
CID 90820092
5-(3,4-difluorophenoxy)-3-hydroxypentanoic acid
CID 112508599

Frequently Asked Questions

What is the IUPAC name of [4-[(1S)-3-(3,4-difluorophenoxy)-1-(methylamino)propyl]phenyl] N,N-dimethylcarbamate;hydrochloride?
The IUPAC name of [4-[(1S)-3-(3,4-difluorophenoxy)-1-(methylamino)propyl]phenyl] N,N-dimethylcarbamate;hydrochloride (CID 68819435) is [4-[(1S)-3-(3,4-difluorophenoxy)-1-(methylamino)propyl]phenyl] N,N-dimethylcarbamate;hydrochloride.
What is the SMILES notation for [4-[(1S)-3-(3,4-difluorophenoxy)-1-(methylamino)propyl]phenyl] N,N-dimethylcarbamate;hydrochloride?
The canonical SMILES for [4-[(1S)-3-(3,4-difluorophenoxy)-1-(methylamino)propyl]phenyl] N,N-dimethylcarbamate;hydrochloride is CN[C@@H](CCOc1ccc(F)c(F)c1)c1ccc(OC(=O)N(C)C)cc1.Cl.
What is the InChIKey of [4-[(1S)-3-(3,4-difluorophenoxy)-1-(methylamino)propyl]phenyl] N,N-dimethylcarbamate;hydrochloride?
The InChIKey is XQIQBCQJPAGYTL-FERBBOLQSA-N. The full InChI is InChI=1S/C19H22F2N2O3.ClH/c1-22-18(10-11-25-15-8-9-16(20)17(21)12-15)13-4-6-14(7-5-13)26-19(24)23(2)3;/h4-9,12,18,22H,10-11H2,1-3H3;1H/t18-;/m0./s1.
What are the key properties of [4-[(1S)-3-(3,4-difluorophenoxy)-1-(methylamino)propyl]phenyl] N,N-dimethylcarbamate;hydrochloride?
[4-[(1S)-3-(3,4-difluorophenoxy)-1-(methylamino)propyl]phenyl] N,N-dimethylcarbamate;hydrochloride has a molecular weight of 400.85 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1S)-3-(3,4-difluorophenoxy)-1-(methylamino)propyl]phenyl] N,N-dimethylcarbamate;hydrochloride is sourced from PubChem (CID 68819435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).