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

C20H26ClN3O5 — CID 68818934

IUPAC[2-methyl-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)c(C)c1.Cl
InChIInChI=1S/C20H25N3O5.ClH/c1-14-13-15(5-10-19(14)28-20(24)22(3)4)18(21-2)11-12-27-17-8-6-16(7-9-17)23(25)26;/h5-10,13,18,21H,11-12H2,1-4H3;1H/t18-;/m1./s1
InChIKeyAZMQZDWXOQLTDY-GMUIIQOCSA-N
MW423.90 g/mol
LogP4.12
Rot. Bonds8

About [2-methyl-4-[(1R)-1-(methylamino)-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate;hydrochloride

[2-methyl-4-[(1R)-1-(methylamino)-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate;hydrochloride (PubChem CID 68818934) has the molecular formula C20H26ClN3O5 and a molecular weight of 423.90 g/mol. Its IUPAC name is [2-methyl-4-[(1R)-1-(methylamino)-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate;hydrochloride.

Molecular Properties

Compound Name[2-methyl-4-[(1R)-1-(methylamino)-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate;hydrochloride
PubChem CID68818934
Molecular FormulaC20H26ClN3O5
Molecular Weight423.90 g/mol
Exact Mass423.16
IUPAC Name[2-methyl-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)c(C)c1.Cl
InChIInChI=1S/C20H25N3O5.ClH/c1-14-13-15(5-10-19(14)28-20(24)22(3)4)18(21-2)11-12-27-17-8-6-16(7-9-17)23(25)26;/h5-10,13,18,21H,11-12H2,1-4H3;1H/t18-;/m1./s1
InChIKeyAZMQZDWXOQLTDY-GMUIIQOCSA-N
XLogP4.12
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 54.12
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

[4-[(1R)-1-(methylamino)-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate;hydrochloride
CID 68818703
[3-[(1S)-1-(methylamino)-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate
CID 68818905
[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;hydrochloride
CID 68819435
[4-[(1S)-3-(3,4-difluorophenoxy)-1-(methylamino)propyl]phenyl] N,N-dimethylcarbamate
CID 68819436
[4-[(1R)-1-(methylamino)-3-(4-methylphenyl)sulfanylpropyl]phenyl] N,N-dimethylcarbamate;hydrochloride
CID 139959807
[4-[1-(dimethylamino)-3-(4-methylthiophen-2-yl)oxypropyl]-2-methylphenyl] N,N-dimethylcarbamate
CID 68819657
ethyl 2-amino-4-(4-nitrophenoxy)butanoate
CID 63039415
3-(4-nitrophenoxy)propanoate
CID 6993075
N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-(4-nitrophenoxy)acetamide
CID 7816643

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-[(1R)-1-(methylamino)-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate;hydrochloride?
The IUPAC name of [2-methyl-4-[(1R)-1-(methylamino)-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate;hydrochloride (CID 68818934) is [2-methyl-4-[(1R)-1-(methylamino)-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate;hydrochloride.
What is the SMILES notation for [2-methyl-4-[(1R)-1-(methylamino)-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate;hydrochloride?
The canonical SMILES for [2-methyl-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)c(C)c1.Cl.
What is the InChIKey of [2-methyl-4-[(1R)-1-(methylamino)-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate;hydrochloride?
The InChIKey is AZMQZDWXOQLTDY-GMUIIQOCSA-N. The full InChI is InChI=1S/C20H25N3O5.ClH/c1-14-13-15(5-10-19(14)28-20(24)22(3)4)18(21-2)11-12-27-17-8-6-16(7-9-17)23(25)26;/h5-10,13,18,21H,11-12H2,1-4H3;1H/t18-;/m1./s1.
What are the key properties of [2-methyl-4-[(1R)-1-(methylamino)-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate;hydrochloride?
[2-methyl-4-[(1R)-1-(methylamino)-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate;hydrochloride has a molecular weight of 423.90 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-[(1R)-1-(methylamino)-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate;hydrochloride is sourced from PubChem (CID 68818934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).