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

C21H27ClN2O3S — CID 68818938

IUPAC[(1R)-2-methyl-1-[2-(4-methylthiophen-2-yl)oxyethyl]-1,3-dihydro-2-benzazepin-7-yl] N,N-dimethylcarbamate;hydrochloride
SMILESCc1csc(OCC[C@@H]2c3ccc(OC(=O)N(C)C)cc3C=CCN2C)c1.Cl
InChIInChI=1S/C21H26N2O3S.ClH/c1-15-12-20(27-14-15)25-11-9-19-18-8-7-17(26-21(24)22(2)3)13-16(18)6-5-10-23(19)4;/h5-8,12-14,19H,9-11H2,1-4H3;1H/t19-;/m1./s1
InChIKeyCVNWTXSNMBNLBM-FSRHSHDFSA-N
MW422.98 g/mol
LogP5.01
Rot. Bonds5

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

[(1R)-2-methyl-1-[2-(4-methylthiophen-2-yl)oxyethyl]-1,3-dihydro-2-benzazepin-7-yl] N,N-dimethylcarbamate;hydrochloride (PubChem CID 68818938) has the molecular formula C21H27ClN2O3S and a molecular weight of 422.98 g/mol. Its IUPAC name is [(1R)-2-methyl-1-[2-(4-methylthiophen-2-yl)oxyethyl]-1,3-dihydro-2-benzazepin-7-yl] N,N-dimethylcarbamate;hydrochloride.

Molecular Properties

Compound Name[(1R)-2-methyl-1-[2-(4-methylthiophen-2-yl)oxyethyl]-1,3-dihydro-2-benzazepin-7-yl] N,N-dimethylcarbamate;hydrochloride
PubChem CID68818938
Molecular FormulaC21H27ClN2O3S
Molecular Weight422.98 g/mol
Exact Mass422.14
IUPAC Name[(1R)-2-methyl-1-[2-(4-methylthiophen-2-yl)oxyethyl]-1,3-dihydro-2-benzazepin-7-yl] N,N-dimethylcarbamate;hydrochloride
SMILESCc1csc(OCC[C@@H]2c3ccc(OC(=O)N(C)C)cc3C=CCN2C)c1.Cl
InChIInChI=1S/C21H26N2O3S.ClH/c1-15-12-20(27-14-15)25-11-9-19-18-8-7-17(26-21(24)22(2)3)13-16(18)6-5-10-23(19)4;/h5-8,12-14,19H,9-11H2,1-4H3;1H/t19-;/m1./s1
InChIKeyCVNWTXSNMBNLBM-FSRHSHDFSA-N
XLogP5.01
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.98
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R)-1-[2-(4-nitrophenoxy)ethyl]-2,3-dihydro-1H-2-benzazepin-7-yl] N,N-dimethylcarbamate;hydrochloride
CID 68874403
2-methyl-1-[2-(4-nitrophenoxy)ethyl]-1,3-dihydro-2-benzazepine
CID 91269344
[4-[1-(dimethylamino)-3-(4-methylthiophen-2-yl)oxypropyl]-2-methylphenyl] N,N-dimethylcarbamate
CID 68819657
[4-tert-butyl-3-(3-piperidin-1-ylpropoxy)phenyl] N,N-dimethylcarbamate;hydrochloride
CID 3088524
[3-(dimethylamino)-4-methylphenyl] N,N-dimethylcarbamate
CID 23621926
[6-(1-methylpiperidin-2-yl)naphthalen-2-yl] N,N-dimethylcarbamate
CID 3029533
(1-methylindol-5-yl) N,N-dimethylcarbamate
CID 135084485
[3-[3-[4-(trifluoromethyl)phenoxy]propoxy]phenyl] N,N-dimethylcarbamate
CID 50924219
[2-[(dimethylamino)methyl]-4-methoxyphenyl] N,N-dimethylcarbamate chloride
CID 53313579
[4-tert-butyl-3-[3-(diethylamino)propoxy]phenyl] N,N-dimethylcarbamate;hydrochloride
CID 3088526
(6-bromonaphthalen-2-yl) N,N-dimethylcarbamate
CID 807327
(4-aminophenyl) N,N-dimethylcarbamate
CID 21427559

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-methyl-1-[2-(4-methylthiophen-2-yl)oxyethyl]-1,3-dihydro-2-benzazepin-7-yl] N,N-dimethylcarbamate;hydrochloride?
The IUPAC name of [(1R)-2-methyl-1-[2-(4-methylthiophen-2-yl)oxyethyl]-1,3-dihydro-2-benzazepin-7-yl] N,N-dimethylcarbamate;hydrochloride (CID 68818938) is [(1R)-2-methyl-1-[2-(4-methylthiophen-2-yl)oxyethyl]-1,3-dihydro-2-benzazepin-7-yl] N,N-dimethylcarbamate;hydrochloride.
What is the SMILES notation for [(1R)-2-methyl-1-[2-(4-methylthiophen-2-yl)oxyethyl]-1,3-dihydro-2-benzazepin-7-yl] N,N-dimethylcarbamate;hydrochloride?
The canonical SMILES for [(1R)-2-methyl-1-[2-(4-methylthiophen-2-yl)oxyethyl]-1,3-dihydro-2-benzazepin-7-yl] N,N-dimethylcarbamate;hydrochloride is Cc1csc(OCC[C@@H]2c3ccc(OC(=O)N(C)C)cc3C=CCN2C)c1.Cl.
What is the InChIKey of [(1R)-2-methyl-1-[2-(4-methylthiophen-2-yl)oxyethyl]-1,3-dihydro-2-benzazepin-7-yl] N,N-dimethylcarbamate;hydrochloride?
The InChIKey is CVNWTXSNMBNLBM-FSRHSHDFSA-N. The full InChI is InChI=1S/C21H26N2O3S.ClH/c1-15-12-20(27-14-15)25-11-9-19-18-8-7-17(26-21(24)22(2)3)13-16(18)6-5-10-23(19)4;/h5-8,12-14,19H,9-11H2,1-4H3;1H/t19-;/m1./s1.
What are the key properties of [(1R)-2-methyl-1-[2-(4-methylthiophen-2-yl)oxyethyl]-1,3-dihydro-2-benzazepin-7-yl] N,N-dimethylcarbamate;hydrochloride?
[(1R)-2-methyl-1-[2-(4-methylthiophen-2-yl)oxyethyl]-1,3-dihydro-2-benzazepin-7-yl] N,N-dimethylcarbamate;hydrochloride has a molecular weight of 422.98 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-methyl-1-[2-(4-methylthiophen-2-yl)oxyethyl]-1,3-dihydro-2-benzazepin-7-yl] N,N-dimethylcarbamate;hydrochloride is sourced from PubChem (CID 68818938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).