tert-butyl N-[[2-[2-(4-methoxyphenyl)ethynyl]phenyl]methyl]carbamate

C21H23NO3 — CID 135072661

IUPACtert-butyl N-[[2-[2-(4-methoxyphenyl)ethynyl]phenyl]methyl]carbamate
SMILESCOc1ccc(C#Cc2ccccc2CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H23NO3/c1-21(2,3)25-20(23)22-15-18-8-6-5-7-17(18)12-9-16-10-13-19(24-4)14-11-16/h5-8,10-11,13-14H,15H2,1-4H3,(H,22,23)
InChIKeyFAHWWXVJYBSQLQ-UHFFFAOYSA-N
MW337.42 g/mol
LogP4.12
Rot. Bonds3

About tert-butyl N-[[2-[2-(4-methoxyphenyl)ethynyl]phenyl]methyl]carbamate

tert-butyl N-[[2-[2-(4-methoxyphenyl)ethynyl]phenyl]methyl]carbamate (PubChem CID 135072661) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is tert-butyl N-[[2-[2-(4-methoxyphenyl)ethynyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-[2-(4-methoxyphenyl)ethynyl]phenyl]methyl]carbamate
PubChem CID135072661
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Nametert-butyl N-[[2-[2-(4-methoxyphenyl)ethynyl]phenyl]methyl]carbamate
SMILESCOc1ccc(C#Cc2ccccc2CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H23NO3/c1-21(2,3)25-20(23)22-15-18-8-6-5-7-17(18)12-9-16-10-13-19(24-4)14-11-16/h5-8,10-11,13-14H,15H2,1-4H3,(H,22,23)
InChIKeyFAHWWXVJYBSQLQ-UHFFFAOYSA-N
XLogP4.12
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2-methoxyphenyl)methyl]carbamate;hydrochloride
CID 174676513
tert-butyl N-[4-[2-(2-phenylethynyl)phenyl]but-3-ynyl]carbamate
CID 51356016
tert-butyl N-[[2-(acetamidomethyl)phenyl]methyl]carbamate
CID 576438
tert-butyl N-[(4-methoxy-2-phenylmethoxyphenyl)methyl]carbamate
CID 68795475
tert-butyl N-[[2-(ethylaminomethyl)phenyl]methyl]carbamate
CID 107248645
N-benzyl-3-(4-methoxyphenyl)prop-2-ynamide
CID 12660141
tert-butyl N-[(2-isothiocyanatophenyl)methyl]carbamate
CID 54417543
tert-butyl N-[[2-(prop-2-ynylamino)phenyl]methyl]carbamate
CID 107247229
tert-butyl N-[[2-hydroxy-4-(2-iodosulfanylethynyl)phenyl]methyl]carbamate
CID 166459565
tert-butyl N-[2-(4-methoxyanilino)ethyl]carbamate
CID 112689424
lithium 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
CID 170591077
tert-butyl N-[2-[4-(4-methoxyphenyl)phenoxy]ethyl]carbamate
CID 139950407

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[2-(4-methoxyphenyl)ethynyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-[2-(4-methoxyphenyl)ethynyl]phenyl]methyl]carbamate (CID 135072661) is tert-butyl N-[[2-[2-(4-methoxyphenyl)ethynyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-[2-(4-methoxyphenyl)ethynyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-[2-(4-methoxyphenyl)ethynyl]phenyl]methyl]carbamate is COc1ccc(C#Cc2ccccc2CNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[[2-[2-(4-methoxyphenyl)ethynyl]phenyl]methyl]carbamate?
The InChIKey is FAHWWXVJYBSQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/c1-21(2,3)25-20(23)22-15-18-8-6-5-7-17(18)12-9-16-10-13-19(24-4)14-11-16/h5-8,10-11,13-14H,15H2,1-4H3,(H,22,23).
What are the key properties of tert-butyl N-[[2-[2-(4-methoxyphenyl)ethynyl]phenyl]methyl]carbamate?
tert-butyl N-[[2-[2-(4-methoxyphenyl)ethynyl]phenyl]methyl]carbamate has a molecular weight of 337.42 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-[2-(4-methoxyphenyl)ethynyl]phenyl]methyl]carbamate is sourced from PubChem (CID 135072661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).