tert-butyl N-[2-[benzyl(methyl)amino]-2-oxo-1-phenylethyl]carbamate;hydrochloride

C21H27ClN2O3 — CID 53439137

IUPACtert-butyl N-[2-[benzyl(methyl)amino]-2-oxo-1-phenylethyl]carbamate;hydrochloride
SMILESCN(Cc1ccccc1)C(=O)C(NC(=O)OC(C)(C)C)c1ccccc1.Cl
InChIInChI=1S/C21H26N2O3.ClH/c1-21(2,3)26-20(25)22-18(17-13-9-6-10-14-17)19(24)23(4)15-16-11-7-5-8-12-16;/h5-14,18H,15H2,1-4H3,(H,22,25);1H
InChIKeyZQCPTUSHTQJRRR-UHFFFAOYSA-N
MW390.91 g/mol
LogP4.33
Rot. Bonds5

About tert-butyl N-[2-[benzyl(methyl)amino]-2-oxo-1-phenylethyl]carbamate;hydrochloride

tert-butyl N-[2-[benzyl(methyl)amino]-2-oxo-1-phenylethyl]carbamate;hydrochloride (PubChem CID 53439137) has the molecular formula C21H27ClN2O3 and a molecular weight of 390.91 g/mol. Its IUPAC name is tert-butyl N-[2-[benzyl(methyl)amino]-2-oxo-1-phenylethyl]carbamate;hydrochloride.

Molecular Properties

Compound Nametert-butyl N-[2-[benzyl(methyl)amino]-2-oxo-1-phenylethyl]carbamate;hydrochloride
PubChem CID53439137
Molecular FormulaC21H27ClN2O3
Molecular Weight390.91 g/mol
Exact Mass390.17
IUPAC Nametert-butyl N-[2-[benzyl(methyl)amino]-2-oxo-1-phenylethyl]carbamate;hydrochloride
SMILESCN(Cc1ccccc1)C(=O)C(NC(=O)OC(C)(C)C)c1ccccc1.Cl
InChIInChI=1S/C21H26N2O3.ClH/c1-21(2,3)26-20(25)22-18(17-13-9-6-10-14-17)19(24)23(4)15-16-11-7-5-8-12-16;/h5-14,18H,15H2,1-4H3,(H,22,25);1H
InChIKeyZQCPTUSHTQJRRR-UHFFFAOYSA-N
XLogP4.33
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.91
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[1-[benzyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 86921437
tert-butyl N-[2-[butyl(methyl)amino]-2-oxo-1-phenylethyl]carbamate
CID 110415926
tert-butyl N-[1-[benzyl(methyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 110409575
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetic acid;hydrochloride
CID 13017724
tert-butyl N-[(2S)-1-[[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 11753771
tert-butyl N-[(1S)-3-hydroxy-2-oxo-1-phenylpropyl]carbamate
CID 91260238
tert-butyl N-(3,3-dimethyl-2-oxo-1-phenylbutyl)carbamate
CID 15864552
phenylmethoxycarbonyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 46946616
tert-butyl N-[(2R)-1-[benzyl(methyl)amino]-3-(3,5-difluorocyclohexa-2,4-dien-1-yl)-1-oxopropan-2-yl]carbamate
CID 70275623
tert-butyl N-[2-[[benzyl(methyl)carbamoyl]amino]ethyl]carbamate
CID 60613829
tert-butyl N-(2-hydrazinyl-2-oxo-1-phenylethyl)carbamate
CID 546260
2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-2-phenylacetic acid
CID 90120378

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[benzyl(methyl)amino]-2-oxo-1-phenylethyl]carbamate;hydrochloride?
The IUPAC name of tert-butyl N-[2-[benzyl(methyl)amino]-2-oxo-1-phenylethyl]carbamate;hydrochloride (CID 53439137) is tert-butyl N-[2-[benzyl(methyl)amino]-2-oxo-1-phenylethyl]carbamate;hydrochloride.
What is the SMILES notation for tert-butyl N-[2-[benzyl(methyl)amino]-2-oxo-1-phenylethyl]carbamate;hydrochloride?
The canonical SMILES for tert-butyl N-[2-[benzyl(methyl)amino]-2-oxo-1-phenylethyl]carbamate;hydrochloride is CN(Cc1ccccc1)C(=O)C(NC(=O)OC(C)(C)C)c1ccccc1.Cl.
What is the InChIKey of tert-butyl N-[2-[benzyl(methyl)amino]-2-oxo-1-phenylethyl]carbamate;hydrochloride?
The InChIKey is ZQCPTUSHTQJRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3.ClH/c1-21(2,3)26-20(25)22-18(17-13-9-6-10-14-17)19(24)23(4)15-16-11-7-5-8-12-16;/h5-14,18H,15H2,1-4H3,(H,22,25);1H.
What are the key properties of tert-butyl N-[2-[benzyl(methyl)amino]-2-oxo-1-phenylethyl]carbamate;hydrochloride?
tert-butyl N-[2-[benzyl(methyl)amino]-2-oxo-1-phenylethyl]carbamate;hydrochloride has a molecular weight of 390.91 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[benzyl(methyl)amino]-2-oxo-1-phenylethyl]carbamate;hydrochloride is sourced from PubChem (CID 53439137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).