tert-butyl N-methyl-N-(2-phenylethyl)carbamate;7-(dimethylamino)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-3-ol

C28H42N2O5 — CID 143093976

IUPACtert-butyl N-methyl-N-(2-phenylethyl)carbamate;7-(dimethylamino)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-3-ol
SMILESCN(CCc1ccccc1)C(=O)OC(C)(C)C.COc1cc2c(cc1N(C)C)OC(C)(C)C(O)C2
InChIInChI=1S/C14H21NO3.C14H21NO2/c1-14(2)13(16)7-9-6-12(17-5)10(15(3)4)8-11(9)18-14;1-14(2,3)17-13(16)15(4)11-10-12-8-6-5-7-9-12/h6,8,13,16H,7H2,1-5H3;5-9H,10-11H2,1-4H3
InChIKeyKHPUJUFVBHEWGK-UHFFFAOYSA-N
MW486.65 g/mol
LogP4.93
Rot. Bonds5

About tert-butyl N-methyl-N-(2-phenylethyl)carbamate;7-(dimethylamino)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-3-ol

tert-butyl N-methyl-N-(2-phenylethyl)carbamate;7-(dimethylamino)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-3-ol (PubChem CID 143093976) has the molecular formula C28H42N2O5 and a molecular weight of 486.65 g/mol. Its IUPAC name is tert-butyl N-methyl-N-(2-phenylethyl)carbamate;7-(dimethylamino)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-3-ol.

Molecular Properties

Compound Nametert-butyl N-methyl-N-(2-phenylethyl)carbamate;7-(dimethylamino)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-3-ol
PubChem CID143093976
Molecular FormulaC28H42N2O5
Molecular Weight486.65 g/mol
Exact Mass486.31
IUPAC Nametert-butyl N-methyl-N-(2-phenylethyl)carbamate;7-(dimethylamino)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-3-ol
SMILESCN(CCc1ccccc1)C(=O)OC(C)(C)C.COc1cc2c(cc1N(C)C)OC(C)(C)C(O)C2
InChIInChI=1S/C14H21NO3.C14H21NO2/c1-14(2)13(16)7-9-6-12(17-5)10(15(3)4)8-11(9)18-14;1-14(2,3)17-13(16)15(4)11-10-12-8-6-5-7-9-12/h6,8,13,16H,7H2,1-5H3;5-9H,10-11H2,1-4H3
InChIKeyKHPUJUFVBHEWGK-UHFFFAOYSA-N
XLogP4.93
TPSA71.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.65
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-methyl-N-(2-phenylethyl)carbamate;7-(dimethylamino)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-3-ol with MolForge

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Related Compounds

tert-butyl N-[2-(4-aminophenyl)ethyl]-N-methylcarbamate
CID 10083475
[(3R,4S)-3-hydroxy-6-methoxy-2,2-dimethyl-7-nitro-3,4-dihydrochromen-4-yl]-(2-phenylethyl)carbamic acid
CID 68709308
tert-butyl N-[2-[(5S,6R)-5,6-dihydroxycyclohexen-1-yl]ethyl]-N-methylcarbamate
CID 44549440
6-bromo-2,2-dimethyl-7-nitro-3,4-dihydrochromen-3-ol;ethene;2-phenylethanamine
CID 143093981
tert-butyl N-methyl-N-[(2-phenyloxiran-2-yl)methyl]carbamate
CID 54983204
tert-butyl N-[2-[2-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2,3-dimethoxyphenyl]phenyl]ethyl]-N-methylcarbamate
CID 10950758
tert-butyl N-methyl-N-[2-[4-(3-methylphenoxy)phenyl]ethyl]carbamate
CID 67952576
tert-butyl N-[(3R)-3-(2-methoxyphenoxy)-3-phenylpropyl]-N-methylcarbamate
CID 142700885
tert-butyl N-[2-[benzyl(2-hydroxyethyl)amino]ethyl]-N-methylcarbamate
CID 156839816
tert-butyl N-[2-(4-isocyanatophenyl)ethyl]-N-methylcarbamate
CID 58108870
tert-butyl N-[2-[(3R,5R)-5-acetyl-3-(3,4-dimethoxyphenyl)-2-phenylsulfanyloxolan-3-yl]ethyl]-N-methylcarbamate
CID 10984110
tert-butyl N-[2-[(4,4-dimethylcyclohexyl)amino]ethyl]-N-methylcarbamate
CID 103698950

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-(2-phenylethyl)carbamate;7-(dimethylamino)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-3-ol?
The IUPAC name of tert-butyl N-methyl-N-(2-phenylethyl)carbamate;7-(dimethylamino)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-3-ol (CID 143093976) is tert-butyl N-methyl-N-(2-phenylethyl)carbamate;7-(dimethylamino)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-3-ol.
What is the SMILES notation for tert-butyl N-methyl-N-(2-phenylethyl)carbamate;7-(dimethylamino)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-3-ol?
The canonical SMILES for tert-butyl N-methyl-N-(2-phenylethyl)carbamate;7-(dimethylamino)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-3-ol is CN(CCc1ccccc1)C(=O)OC(C)(C)C.COc1cc2c(cc1N(C)C)OC(C)(C)C(O)C2.
What is the InChIKey of tert-butyl N-methyl-N-(2-phenylethyl)carbamate;7-(dimethylamino)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-3-ol?
The InChIKey is KHPUJUFVBHEWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3.C14H21NO2/c1-14(2)13(16)7-9-6-12(17-5)10(15(3)4)8-11(9)18-14;1-14(2,3)17-13(16)15(4)11-10-12-8-6-5-7-9-12/h6,8,13,16H,7H2,1-5H3;5-9H,10-11H2,1-4H3.
What are the key properties of tert-butyl N-methyl-N-(2-phenylethyl)carbamate;7-(dimethylamino)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-3-ol?
tert-butyl N-methyl-N-(2-phenylethyl)carbamate;7-(dimethylamino)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-3-ol has a molecular weight of 486.65 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-(2-phenylethyl)carbamate;7-(dimethylamino)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-3-ol is sourced from PubChem (CID 143093976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).