tert-butyl N-[[3-(4-formyl-3-methylphenyl)phenyl]methyl]-N-methylcarbamate

C21H25NO3 — CID 91244259

IUPACtert-butyl N-[[3-(4-formyl-3-methylphenyl)phenyl]methyl]-N-methylcarbamate
SMILESCc1cc(-c2cccc(CN(C)C(=O)OC(C)(C)C)c2)ccc1C=O
InChIInChI=1S/C21H25NO3/c1-15-11-18(9-10-19(15)14-23)17-8-6-7-16(12-17)13-22(5)20(24)25-21(2,3)4/h6-12,14H,13H2,1-5H3
InChIKeyUGTHYAOMQQCEJB-UHFFFAOYSA-N
MW339.44 g/mol
LogP4.84
Rot. Bonds4

About tert-butyl N-[[3-(4-formyl-3-methylphenyl)phenyl]methyl]-N-methylcarbamate

tert-butyl N-[[3-(4-formyl-3-methylphenyl)phenyl]methyl]-N-methylcarbamate (PubChem CID 91244259) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is tert-butyl N-[[3-(4-formyl-3-methylphenyl)phenyl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-(4-formyl-3-methylphenyl)phenyl]methyl]-N-methylcarbamate
PubChem CID91244259
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Nametert-butyl N-[[3-(4-formyl-3-methylphenyl)phenyl]methyl]-N-methylcarbamate
SMILESCc1cc(-c2cccc(CN(C)C(=O)OC(C)(C)C)c2)ccc1C=O
InChIInChI=1S/C21H25NO3/c1-15-11-18(9-10-19(15)14-23)17-8-6-7-16(12-17)13-22(5)20(24)25-21(2,3)4/h6-12,14H,13H2,1-5H3
InChIKeyUGTHYAOMQQCEJB-UHFFFAOYSA-N
XLogP4.84
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-(4-formyl-3-methylphenyl)phenyl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[3-(4-formyl-3-methylphenyl)phenyl]methyl]-N-methylcarbamate (CID 91244259) is tert-butyl N-[[3-(4-formyl-3-methylphenyl)phenyl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[3-(4-formyl-3-methylphenyl)phenyl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[3-(4-formyl-3-methylphenyl)phenyl]methyl]-N-methylcarbamate is Cc1cc(-c2cccc(CN(C)C(=O)OC(C)(C)C)c2)ccc1C=O.
What is the InChIKey of tert-butyl N-[[3-(4-formyl-3-methylphenyl)phenyl]methyl]-N-methylcarbamate?
The InChIKey is UGTHYAOMQQCEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-15-11-18(9-10-19(15)14-23)17-8-6-7-16(12-17)13-22(5)20(24)25-21(2,3)4/h6-12,14H,13H2,1-5H3.
What are the key properties of tert-butyl N-[[3-(4-formyl-3-methylphenyl)phenyl]methyl]-N-methylcarbamate?
tert-butyl N-[[3-(4-formyl-3-methylphenyl)phenyl]methyl]-N-methylcarbamate has a molecular weight of 339.44 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-(4-formyl-3-methylphenyl)phenyl]methyl]-N-methylcarbamate is sourced from PubChem (CID 91244259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).