[(1R)-1-[2-(4-nitrophenoxy)ethyl]-2,3-dihydro-1H-2-benzazepin-7-yl] N,N-dimethylcarbamate;hydrochloride

C21H24ClN3O5 — CID 68874403

IUPAC[(1R)-1-[2-(4-nitrophenoxy)ethyl]-2,3-dihydro-1H-2-benzazepin-7-yl] N,N-dimethylcarbamate;hydrochloride
SMILESCN(C)C(=O)Oc1ccc2c(c1)C=CCN[C@@H]2CCOc1ccc([N+](=O)[O-])cc1.Cl
InChIInChI=1S/C21H23N3O5.ClH/c1-23(2)21(25)29-18-9-10-19-15(14-18)4-3-12-22-20(19)11-13-28-17-7-5-16(6-8-17)24(26)27;/h3-10,14,20,22H,11-13H2,1-2H3;1H/t20-;/m1./s1
InChIKeyZKOMOXACMGAGOX-VEIFNGETSA-N
MW433.89 g/mol
LogP4.20
Rot. Bonds6

About [(1R)-1-[2-(4-nitrophenoxy)ethyl]-2,3-dihydro-1H-2-benzazepin-7-yl] N,N-dimethylcarbamate;hydrochloride

[(1R)-1-[2-(4-nitrophenoxy)ethyl]-2,3-dihydro-1H-2-benzazepin-7-yl] N,N-dimethylcarbamate;hydrochloride (PubChem CID 68874403) has the molecular formula C21H24ClN3O5 and a molecular weight of 433.89 g/mol. Its IUPAC name is [(1R)-1-[2-(4-nitrophenoxy)ethyl]-2,3-dihydro-1H-2-benzazepin-7-yl] N,N-dimethylcarbamate;hydrochloride.

Molecular Properties

Compound Name[(1R)-1-[2-(4-nitrophenoxy)ethyl]-2,3-dihydro-1H-2-benzazepin-7-yl] N,N-dimethylcarbamate;hydrochloride
PubChem CID68874403
Molecular FormulaC21H24ClN3O5
Molecular Weight433.89 g/mol
Exact Mass433.14
IUPAC Name[(1R)-1-[2-(4-nitrophenoxy)ethyl]-2,3-dihydro-1H-2-benzazepin-7-yl] N,N-dimethylcarbamate;hydrochloride
SMILESCN(C)C(=O)Oc1ccc2c(c1)C=CCN[C@@H]2CCOc1ccc([N+](=O)[O-])cc1.Cl
InChIInChI=1S/C21H23N3O5.ClH/c1-23(2)21(25)29-18-9-10-19-15(14-18)4-3-12-22-20(19)11-13-28-17-7-5-16(6-8-17)24(26)27;/h3-10,14,20,22H,11-13H2,1-2H3;1H/t20-;/m1./s1
InChIKeyZKOMOXACMGAGOX-VEIFNGETSA-N
XLogP4.20
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.89
LogP ≤ 54.20
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
[(1S)-1-[4-(dimethylcarbamoyloxy)phenyl]-3-(4-nitrophenoxy)propyl]-methylazanium chloride
CID 11004123
[4-[(1R)-1-(methylamino)-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate;hydrochloride
CID 68818703
[(1R)-2-methyl-1-[2-(4-methylthiophen-2-yl)oxyethyl]-1,3-dihydro-2-benzazepin-7-yl] N,N-dimethylcarbamate;hydrochloride
CID 68818938
(4-nitrophenyl) N-hydroxy-N-methylcarbamate
CID 23248303
1-(2-cyclopropylethoxy)-4-nitrobenzene
CID 67453725
3-(4-nitrophenoxy)propanoate
CID 6993075
[2-methyl-4-[(1R)-1-(methylamino)-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate;hydrochloride
CID 68818934
2-methyl-1-[2-(4-nitrophenoxy)ethyl]-1,3-dihydro-2-benzazepine
CID 91269344
N,N-bis[(4-nitrophenoxy)methyl]acetamide
CID 4167536
methyl 3-[2-(4-nitrophenoxy)ethyl]benzoate
CID 177135212
acetyl 3-(4-nitrophenoxy)propanoate
CID 174384250

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[2-(4-nitrophenoxy)ethyl]-2,3-dihydro-1H-2-benzazepin-7-yl] N,N-dimethylcarbamate;hydrochloride?
The IUPAC name of [(1R)-1-[2-(4-nitrophenoxy)ethyl]-2,3-dihydro-1H-2-benzazepin-7-yl] N,N-dimethylcarbamate;hydrochloride (CID 68874403) is [(1R)-1-[2-(4-nitrophenoxy)ethyl]-2,3-dihydro-1H-2-benzazepin-7-yl] N,N-dimethylcarbamate;hydrochloride.
What is the SMILES notation for [(1R)-1-[2-(4-nitrophenoxy)ethyl]-2,3-dihydro-1H-2-benzazepin-7-yl] N,N-dimethylcarbamate;hydrochloride?
The canonical SMILES for [(1R)-1-[2-(4-nitrophenoxy)ethyl]-2,3-dihydro-1H-2-benzazepin-7-yl] N,N-dimethylcarbamate;hydrochloride is CN(C)C(=O)Oc1ccc2c(c1)C=CCN[C@@H]2CCOc1ccc([N+](=O)[O-])cc1.Cl.
What is the InChIKey of [(1R)-1-[2-(4-nitrophenoxy)ethyl]-2,3-dihydro-1H-2-benzazepin-7-yl] N,N-dimethylcarbamate;hydrochloride?
The InChIKey is ZKOMOXACMGAGOX-VEIFNGETSA-N. The full InChI is InChI=1S/C21H23N3O5.ClH/c1-23(2)21(25)29-18-9-10-19-15(14-18)4-3-12-22-20(19)11-13-28-17-7-5-16(6-8-17)24(26)27;/h3-10,14,20,22H,11-13H2,1-2H3;1H/t20-;/m1./s1.
What are the key properties of [(1R)-1-[2-(4-nitrophenoxy)ethyl]-2,3-dihydro-1H-2-benzazepin-7-yl] N,N-dimethylcarbamate;hydrochloride?
[(1R)-1-[2-(4-nitrophenoxy)ethyl]-2,3-dihydro-1H-2-benzazepin-7-yl] N,N-dimethylcarbamate;hydrochloride has a molecular weight of 433.89 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[2-(4-nitrophenoxy)ethyl]-2,3-dihydro-1H-2-benzazepin-7-yl] N,N-dimethylcarbamate;hydrochloride is sourced from PubChem (CID 68874403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).