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

C22H26ClN3O5 — CID 68944274

IUPAC[(1R)-2-methyl-1-[2-(4-nitrophenoxy)ethyl]-1,3-dihydro-2-benzazepin-7-yl] N,N-dimethylcarbamate;hydrochloride
SMILESCN(C)C(=O)Oc1ccc2c(c1)C=CCN(C)[C@@H]2CCOc1ccc([N+](=O)[O-])cc1.Cl
InChIInChI=1S/C22H25N3O5.ClH/c1-23(2)22(26)30-19-10-11-20-16(15-19)5-4-13-24(3)21(20)12-14-29-18-8-6-17(7-9-18)25(27)28;/h4-11,15,21H,12-14H2,1-3H3;1H/t21-;/m1./s1
InChIKeyJQSMTPQQHFUSKT-ZMBIFBSDSA-N
MW447.92 g/mol
LogP4.55
Rot. Bonds6

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

[(1R)-2-methyl-1-[2-(4-nitrophenoxy)ethyl]-1,3-dihydro-2-benzazepin-7-yl] N,N-dimethylcarbamate;hydrochloride (PubChem CID 68944274) has the molecular formula C22H26ClN3O5 and a molecular weight of 447.92 g/mol. Its IUPAC name is [(1R)-2-methyl-1-[2-(4-nitrophenoxy)ethyl]-1,3-dihydro-2-benzazepin-7-yl] N,N-dimethylcarbamate;hydrochloride.

Molecular Properties

Compound Name[(1R)-2-methyl-1-[2-(4-nitrophenoxy)ethyl]-1,3-dihydro-2-benzazepin-7-yl] N,N-dimethylcarbamate;hydrochloride
PubChem CID68944274
Molecular FormulaC22H26ClN3O5
Molecular Weight447.92 g/mol
Exact Mass447.16
IUPAC Name[(1R)-2-methyl-1-[2-(4-nitrophenoxy)ethyl]-1,3-dihydro-2-benzazepin-7-yl] N,N-dimethylcarbamate;hydrochloride
SMILESCN(C)C(=O)Oc1ccc2c(c1)C=CCN(C)[C@@H]2CCOc1ccc([N+](=O)[O-])cc1.Cl
InChIInChI=1S/C22H25N3O5.ClH/c1-23(2)22(26)30-19-10-11-20-16(15-19)5-4-13-24(3)21(20)12-14-29-18-8-6-17(7-9-18)25(27)28;/h4-11,15,21H,12-14H2,1-3H3;1H/t21-;/m1./s1
InChIKeyJQSMTPQQHFUSKT-ZMBIFBSDSA-N
XLogP4.55
TPSA85.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.92
LogP ≤ 54.55
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-methyl-1-[2-(4-nitrophenoxy)ethyl]-1,3-dihydro-2-benzazepin-7-yl] N,N-dimethylcarbamate;hydrochloride?
The IUPAC name of [(1R)-2-methyl-1-[2-(4-nitrophenoxy)ethyl]-1,3-dihydro-2-benzazepin-7-yl] N,N-dimethylcarbamate;hydrochloride (CID 68944274) is [(1R)-2-methyl-1-[2-(4-nitrophenoxy)ethyl]-1,3-dihydro-2-benzazepin-7-yl] N,N-dimethylcarbamate;hydrochloride.
What is the SMILES notation for [(1R)-2-methyl-1-[2-(4-nitrophenoxy)ethyl]-1,3-dihydro-2-benzazepin-7-yl] N,N-dimethylcarbamate;hydrochloride?
The canonical SMILES for [(1R)-2-methyl-1-[2-(4-nitrophenoxy)ethyl]-1,3-dihydro-2-benzazepin-7-yl] N,N-dimethylcarbamate;hydrochloride is CN(C)C(=O)Oc1ccc2c(c1)C=CCN(C)[C@@H]2CCOc1ccc([N+](=O)[O-])cc1.Cl.
What is the InChIKey of [(1R)-2-methyl-1-[2-(4-nitrophenoxy)ethyl]-1,3-dihydro-2-benzazepin-7-yl] N,N-dimethylcarbamate;hydrochloride?
The InChIKey is JQSMTPQQHFUSKT-ZMBIFBSDSA-N. The full InChI is InChI=1S/C22H25N3O5.ClH/c1-23(2)22(26)30-19-10-11-20-16(15-19)5-4-13-24(3)21(20)12-14-29-18-8-6-17(7-9-18)25(27)28;/h4-11,15,21H,12-14H2,1-3H3;1H/t21-;/m1./s1.
What are the key properties of [(1R)-2-methyl-1-[2-(4-nitrophenoxy)ethyl]-1,3-dihydro-2-benzazepin-7-yl] N,N-dimethylcarbamate;hydrochloride?
[(1R)-2-methyl-1-[2-(4-nitrophenoxy)ethyl]-1,3-dihydro-2-benzazepin-7-yl] N,N-dimethylcarbamate;hydrochloride has a molecular weight of 447.92 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-methyl-1-[2-(4-nitrophenoxy)ethyl]-1,3-dihydro-2-benzazepin-7-yl] N,N-dimethylcarbamate;hydrochloride is sourced from PubChem (CID 68944274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).