tert-butyl N-(3-methoxyphenyl)-N-(2-phenylethynyl)carbamate

C20H21NO3 — CID 164683789

IUPACtert-butyl N-(3-methoxyphenyl)-N-(2-phenylethynyl)carbamate
SMILESCOc1cccc(N(C#Cc2ccccc2)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C20H21NO3/c1-20(2,3)24-19(22)21(14-13-16-9-6-5-7-10-16)17-11-8-12-18(15-17)23-4/h5-12,15H,1-4H3
InChIKeyKCHSAMLXYLMCPH-UHFFFAOYSA-N
MW323.39 g/mol
LogP4.45
Rot. Bonds2

About tert-butyl N-(3-methoxyphenyl)-N-(2-phenylethynyl)carbamate

tert-butyl N-(3-methoxyphenyl)-N-(2-phenylethynyl)carbamate (PubChem CID 164683789) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is tert-butyl N-(3-methoxyphenyl)-N-(2-phenylethynyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-methoxyphenyl)-N-(2-phenylethynyl)carbamate
PubChem CID164683789
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Nametert-butyl N-(3-methoxyphenyl)-N-(2-phenylethynyl)carbamate
SMILESCOc1cccc(N(C#Cc2ccccc2)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C20H21NO3/c1-20(2,3)24-19(22)21(14-13-16-9-6-5-7-10-16)17-11-8-12-18(15-17)23-4/h5-12,15H,1-4H3
InChIKeyKCHSAMLXYLMCPH-UHFFFAOYSA-N
XLogP4.45
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl [1-(3-methoxyphenyl)-3-phenylprop-2-ynyl] carbonate
CID 163203653
tert-butyl N-[2-(cyclohexen-1-yl)ethynyl]-N-phenylcarbamate
CID 165179795
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(3-prop-1-ynylphenyl)carbamate
CID 155305013
tert-butyl 2-(3-methoxy-N-methylanilino)propanoate
CID 66337235
tert-butyl N-pent-4-en-1-ynyl-N-phenylcarbamate
CID 165179783
tert-butyl N-ethynyl-N-naphthalen-2-ylcarbamate
CID 154711282
tert-butyl N-(5-chloropent-1-ynyl)-N-phenylcarbamate
CID 164687265
3-(3-methoxy-N-methylanilino)-2,2-dimethyl-3-oxopropanoic acid
CID 82821580
2-[3-cyano-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid
CID 22135068
3-methoxy-N-[4-[2-[4-(3-methoxy-N-(3-methoxyphenyl)anilino)phenyl]ethynyl]phenyl]-N-(3-methoxyphenyl)aniline
CID 18996817
4-(3-methoxy-N-(3-methoxyphenyl)anilino)benzoic acid
CID 139957869
tert-butyl N-[3,5-bis[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylhydrazinyl]anilino]-N-phenylcarbamate
CID 102187327

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-methoxyphenyl)-N-(2-phenylethynyl)carbamate?
The IUPAC name of tert-butyl N-(3-methoxyphenyl)-N-(2-phenylethynyl)carbamate (CID 164683789) is tert-butyl N-(3-methoxyphenyl)-N-(2-phenylethynyl)carbamate.
What is the SMILES notation for tert-butyl N-(3-methoxyphenyl)-N-(2-phenylethynyl)carbamate?
The canonical SMILES for tert-butyl N-(3-methoxyphenyl)-N-(2-phenylethynyl)carbamate is COc1cccc(N(C#Cc2ccccc2)C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-(3-methoxyphenyl)-N-(2-phenylethynyl)carbamate?
The InChIKey is KCHSAMLXYLMCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-20(2,3)24-19(22)21(14-13-16-9-6-5-7-10-16)17-11-8-12-18(15-17)23-4/h5-12,15H,1-4H3.
What are the key properties of tert-butyl N-(3-methoxyphenyl)-N-(2-phenylethynyl)carbamate?
tert-butyl N-(3-methoxyphenyl)-N-(2-phenylethynyl)carbamate has a molecular weight of 323.39 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-methoxyphenyl)-N-(2-phenylethynyl)carbamate is sourced from PubChem (CID 164683789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).