[3-[(1S)-1-(methylamino)-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate

C19H23N3O5 — CID 68818905

IUPAC[3-[(1S)-1-(methylamino)-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate
SMILESCN[C@@H](CCOc1ccc([N+](=O)[O-])cc1)c1cccc(OC(=O)N(C)C)c1
InChIInChI=1S/C19H23N3O5/c1-20-18(11-12-26-16-9-7-15(8-10-16)22(24)25)14-5-4-6-17(13-14)27-19(23)21(2)3/h4-10,13,18,20H,11-12H2,1-3H3/t18-/m0/s1
InChIKeyHCAACHGMYWLOMJ-SFHVURJKSA-N
MW373.41 g/mol
LogP3.38
Rot. Bonds8

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

[3-[(1S)-1-(methylamino)-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate (PubChem CID 68818905) has the molecular formula C19H23N3O5 and a molecular weight of 373.41 g/mol. Its IUPAC name is [3-[(1S)-1-(methylamino)-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[3-[(1S)-1-(methylamino)-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate
PubChem CID68818905
Molecular FormulaC19H23N3O5
Molecular Weight373.41 g/mol
Exact Mass373.16
IUPAC Name[3-[(1S)-1-(methylamino)-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate
SMILESCN[C@@H](CCOc1ccc([N+](=O)[O-])cc1)c1cccc(OC(=O)N(C)C)c1
InChIInChI=1S/C19H23N3O5/c1-20-18(11-12-26-16-9-7-15(8-10-16)22(24)25)14-5-4-6-17(13-14)27-19(23)21(2)3/h4-10,13,18,20H,11-12H2,1-3H3/t18-/m0/s1
InChIKeyHCAACHGMYWLOMJ-SFHVURJKSA-N
XLogP3.38
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 53.38
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
[2-methyl-4-[(1R)-1-(methylamino)-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate;hydrochloride
CID 68818934
[4-[1-(methylamino)-3-phenoxypropyl]phenyl] N,N-dimethylcarbamate
CID 25050115
[(1S)-1-[4-(dimethylcarbamoyloxy)phenyl]-3-(4-nitrophenoxy)propyl]-methylazanium chloride
CID 11004123
[4-[1-(methylamino)-3-[(2-nitro-4-pyridinyl)oxy]propyl]phenyl] N,N-dimethylcarbamate
CID 25050119
[3-[3-(4-fluorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] N,N-dimethylcarbamate
CID 90820092
[4-[(1S)-3-(3,4-difluorophenoxy)-1-(methylamino)propyl]phenyl] N,N-dimethylcarbamate
CID 68819436
[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
[3-[(1R)-1-(methylamino)ethyl]phenyl] N,N-dimethylcarbamate
CID 97103071
[(1R)-1-[2-(4-nitrophenoxy)ethyl]-2,3-dihydro-1H-2-benzazepin-7-yl] N,N-dimethylcarbamate;hydrochloride
CID 68874403
3-(4-nitrophenoxy)-1-phenylpropan-1-amine
CID 173162895

Frequently Asked Questions

What is the IUPAC name of [3-[(1S)-1-(methylamino)-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate?
The IUPAC name of [3-[(1S)-1-(methylamino)-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate (CID 68818905) is [3-[(1S)-1-(methylamino)-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate.
What is the SMILES notation for [3-[(1S)-1-(methylamino)-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate?
The canonical SMILES for [3-[(1S)-1-(methylamino)-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate is CN[C@@H](CCOc1ccc([N+](=O)[O-])cc1)c1cccc(OC(=O)N(C)C)c1.
What is the InChIKey of [3-[(1S)-1-(methylamino)-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate?
The InChIKey is HCAACHGMYWLOMJ-SFHVURJKSA-N. The full InChI is InChI=1S/C19H23N3O5/c1-20-18(11-12-26-16-9-7-15(8-10-16)22(24)25)14-5-4-6-17(13-14)27-19(23)21(2)3/h4-10,13,18,20H,11-12H2,1-3H3/t18-/m0/s1.
What are the key properties of [3-[(1S)-1-(methylamino)-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate?
[3-[(1S)-1-(methylamino)-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate has a molecular weight of 373.41 g/mol, XLogP of 3.38, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1S)-1-(methylamino)-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate is sourced from PubChem (CID 68818905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).