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

C19H24ClN3O5 — CID 68818703

IUPAC[4-[(1R)-1-(methylamino)-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate;hydrochloride
SMILESCN[C@H](CCOc1ccc([N+](=O)[O-])cc1)c1ccc(OC(=O)N(C)C)cc1.Cl
InChIInChI=1S/C19H23N3O5.ClH/c1-20-18(12-13-26-16-10-6-15(7-11-16)22(24)25)14-4-8-17(9-5-14)27-19(23)21(2)3;/h4-11,18,20H,12-13H2,1-3H3;1H/t18-;/m1./s1
InChIKeyQLADGTZEZPLMIQ-GMUIIQOCSA-N
MW409.87 g/mol
LogP3.81
Rot. Bonds8

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

[4-[(1R)-1-(methylamino)-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate;hydrochloride (PubChem CID 68818703) has the molecular formula C19H24ClN3O5 and a molecular weight of 409.87 g/mol. Its IUPAC name is [4-[(1R)-1-(methylamino)-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate;hydrochloride.

Molecular Properties

Compound Name[4-[(1R)-1-(methylamino)-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate;hydrochloride
PubChem CID68818703
Molecular FormulaC19H24ClN3O5
Molecular Weight409.87 g/mol
Exact Mass409.14
IUPAC Name[4-[(1R)-1-(methylamino)-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate;hydrochloride
SMILESCN[C@H](CCOc1ccc([N+](=O)[O-])cc1)c1ccc(OC(=O)N(C)C)cc1.Cl
InChIInChI=1S/C19H23N3O5.ClH/c1-20-18(12-13-26-16-10-6-15(7-11-16)22(24)25)14-4-8-17(9-5-14)27-19(23)21(2)3;/h4-11,18,20H,12-13H2,1-3H3;1H/t18-;/m1./s1
InChIKeyQLADGTZEZPLMIQ-GMUIIQOCSA-N
XLogP3.81
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.87
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[3-[(1S)-1-(methylamino)-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate
CID 68818905
[2-methyl-4-[(1R)-1-(methylamino)-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate;hydrochloride
CID 68818934
[4-[1-(methylamino)-3-[(2-nitro-4-pyridinyl)oxy]propyl]phenyl] N,N-dimethylcarbamate
CID 25050119
[(1S)-1-[4-(dimethylcarbamoyloxy)phenyl]-3-(4-nitrophenoxy)propyl]-methylazanium chloride
CID 11004123
[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
(2S)-2-(methylamino)-2-(4-nitrophenyl)ethanol
CID 55276773
(4-nitrophenyl) N-hydroxy-N-methylcarbamate
CID 23248303
(4-nitrophenyl) N-methoxycarbonyl-N-methylcarbamate
CID 12982513
3-(4-nitrophenoxy)propanoate
CID 6993075
ethyl 2-amino-4-(4-nitrophenoxy)butanoate
CID 63039415
methyl 2-(ethylamino)-4-(4-nitrophenoxy)butanoate
CID 63041490

Frequently Asked Questions

What is the IUPAC name of [4-[(1R)-1-(methylamino)-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate;hydrochloride?
The IUPAC name of [4-[(1R)-1-(methylamino)-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate;hydrochloride (CID 68818703) is [4-[(1R)-1-(methylamino)-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate;hydrochloride.
What is the SMILES notation for [4-[(1R)-1-(methylamino)-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate;hydrochloride?
The canonical SMILES for [4-[(1R)-1-(methylamino)-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate;hydrochloride is CN[C@H](CCOc1ccc([N+](=O)[O-])cc1)c1ccc(OC(=O)N(C)C)cc1.Cl.
What is the InChIKey of [4-[(1R)-1-(methylamino)-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate;hydrochloride?
The InChIKey is QLADGTZEZPLMIQ-GMUIIQOCSA-N. The full InChI is InChI=1S/C19H23N3O5.ClH/c1-20-18(12-13-26-16-10-6-15(7-11-16)22(24)25)14-4-8-17(9-5-14)27-19(23)21(2)3;/h4-11,18,20H,12-13H2,1-3H3;1H/t18-;/m1./s1.
What are the key properties of [4-[(1R)-1-(methylamino)-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate;hydrochloride?
[4-[(1R)-1-(methylamino)-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate;hydrochloride has a molecular weight of 409.87 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1R)-1-(methylamino)-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate;hydrochloride is sourced from PubChem (CID 68818703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).