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

C19H23N3O5 — CID 6918635

IUPAC[4-[(1S)-1-(methylamino)-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate
SMILESCN[C@@H](CCOc1ccc([N+](=O)[O-])cc1)c1ccc(OC(=O)N(C)C)cc1
InChIInChI=1S/C19H23N3O5/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/t18-/m0/s1
InChIKeyBGGBDKDNDXWHQP-SFHVURJKSA-N
MW373.41 g/mol
LogP3.38
Rot. Bonds8

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

[4-[(1S)-1-(methylamino)-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate (PubChem CID 6918635) has the molecular formula C19H23N3O5 and a molecular weight of 373.41 g/mol. Its IUPAC name is [4-[(1S)-1-(methylamino)-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[4-[(1S)-1-(methylamino)-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate
PubChem CID6918635
Molecular FormulaC19H23N3O5
Molecular Weight373.41 g/mol
Exact Mass373.16
IUPAC Name[4-[(1S)-1-(methylamino)-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate
SMILESCN[C@@H](CCOc1ccc([N+](=O)[O-])cc1)c1ccc(OC(=O)N(C)C)cc1
InChIInChI=1S/C19H23N3O5/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/t18-/m0/s1
InChIKeyBGGBDKDNDXWHQP-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

N-((Phenylmethoxy)carbonyl)glycine 4-nitrophenyl ester
CID 15616
Dimethyl-carbamic acid (R)-2-methyl-1-[2-(4-nitro-phenoxy)-ethyl]-2,3-dihydro-1H-benzo[c]azepin-7-yl ester
CID 11762106
[2-methyl-1-[2-(4-nitrophenoxy)ethyl]-1,3-dihydro-2-benzazepin-7-yl] N,N-dimethylcarbamate;hydrochloride
CID 17862022
3-(Dimethylamino)phenyl 1-(4-butoxyphenyl)propylcarbamate
CID 20872706
[4-[1-(methylamino)-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate;hydrochloride
CID 57518900
[(1S)-2-methyl-1-[2-(4-nitrophenoxy)ethyl]-1,3-dihydro-2-benzazepin-7-yl] N,N-dimethylcarbamate;hydrochloride
CID 68818600
[4-[(1R)-1-(methylamino)-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate;hydrochloride
CID 68818703
[4-[(1S)-1-(methylamino)-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate;hydrochloride
CID 68822327
[(1R)-2-methyl-1-[2-(4-nitrophenoxy)ethyl]-1,3-dihydro-2-benzazepin-7-yl] N,N-dimethylcarbamate;hydrochloride
CID 68944274
N2-{4-[(4-nitrobenzyl)oxy]benzyl}glycinamide
CID 23625204
N-[2-(4-methoxyphenyl)ethyl]-2-(4-nitrophenoxy)acetamide
CID 977997
2-(4-nitrophenoxy)-N-(1-phenylethyl)acetamide
CID 2792230

Frequently Asked Questions

What is the IUPAC name of [4-[(1S)-1-(methylamino)-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate?
The IUPAC name of [4-[(1S)-1-(methylamino)-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate (CID 6918635) is [4-[(1S)-1-(methylamino)-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate.
What is the SMILES notation for [4-[(1S)-1-(methylamino)-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate?
The canonical SMILES for [4-[(1S)-1-(methylamino)-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate is CN[C@@H](CCOc1ccc([N+](=O)[O-])cc1)c1ccc(OC(=O)N(C)C)cc1.
What is the InChIKey of [4-[(1S)-1-(methylamino)-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate?
The InChIKey is BGGBDKDNDXWHQP-SFHVURJKSA-N. The full InChI is InChI=1S/C19H23N3O5/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/t18-/m0/s1.
What are the key properties of [4-[(1S)-1-(methylamino)-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate?
[4-[(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 [4-[(1S)-1-(methylamino)-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate is sourced from PubChem (CID 6918635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).