tert-butyl N-[(2,6-dimethoxy-4-methylphenyl)methyl]-N-(3-methylbutylcarbamoyl)carbamate

C21H34N2O5 — CID 67668950

IUPACtert-butyl N-[(2,6-dimethoxy-4-methylphenyl)methyl]-N-(3-methylbutylcarbamoyl)carbamate
SMILESCOc1cc(C)cc(OC)c1CN(C(=O)NCCC(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H34N2O5/c1-14(2)9-10-22-19(24)23(20(25)28-21(4,5)6)13-16-17(26-7)11-15(3)12-18(16)27-8/h11-12,14H,9-10,13H2,1-8H3,(H,22,24)
InChIKeyYJVDVDRUZDKEND-UHFFFAOYSA-N
MW394.51 g/mol
LogP4.51
Rot. Bonds7

About tert-butyl N-[(2,6-dimethoxy-4-methylphenyl)methyl]-N-(3-methylbutylcarbamoyl)carbamate

tert-butyl N-[(2,6-dimethoxy-4-methylphenyl)methyl]-N-(3-methylbutylcarbamoyl)carbamate (PubChem CID 67668950) has the molecular formula C21H34N2O5 and a molecular weight of 394.51 g/mol. Its IUPAC name is tert-butyl N-[(2,6-dimethoxy-4-methylphenyl)methyl]-N-(3-methylbutylcarbamoyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2,6-dimethoxy-4-methylphenyl)methyl]-N-(3-methylbutylcarbamoyl)carbamate
PubChem CID67668950
Molecular FormulaC21H34N2O5
Molecular Weight394.51 g/mol
Exact Mass394.25
IUPAC Nametert-butyl N-[(2,6-dimethoxy-4-methylphenyl)methyl]-N-(3-methylbutylcarbamoyl)carbamate
SMILESCOc1cc(C)cc(OC)c1CN(C(=O)NCCC(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H34N2O5/c1-14(2)9-10-22-19(24)23(20(25)28-21(4,5)6)13-16-17(26-7)11-15(3)12-18(16)27-8/h11-12,14H,9-10,13H2,1-8H3,(H,22,24)
InChIKeyYJVDVDRUZDKEND-UHFFFAOYSA-N
XLogP4.51
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2,6-dimethoxy-4-methylphenyl)methyl]-N-(3-methylbutylcarbamoyl)carbamate?
The IUPAC name of tert-butyl N-[(2,6-dimethoxy-4-methylphenyl)methyl]-N-(3-methylbutylcarbamoyl)carbamate (CID 67668950) is tert-butyl N-[(2,6-dimethoxy-4-methylphenyl)methyl]-N-(3-methylbutylcarbamoyl)carbamate.
What is the SMILES notation for tert-butyl N-[(2,6-dimethoxy-4-methylphenyl)methyl]-N-(3-methylbutylcarbamoyl)carbamate?
The canonical SMILES for tert-butyl N-[(2,6-dimethoxy-4-methylphenyl)methyl]-N-(3-methylbutylcarbamoyl)carbamate is COc1cc(C)cc(OC)c1CN(C(=O)NCCC(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2,6-dimethoxy-4-methylphenyl)methyl]-N-(3-methylbutylcarbamoyl)carbamate?
The InChIKey is YJVDVDRUZDKEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O5/c1-14(2)9-10-22-19(24)23(20(25)28-21(4,5)6)13-16-17(26-7)11-15(3)12-18(16)27-8/h11-12,14H,9-10,13H2,1-8H3,(H,22,24).
What are the key properties of tert-butyl N-[(2,6-dimethoxy-4-methylphenyl)methyl]-N-(3-methylbutylcarbamoyl)carbamate?
tert-butyl N-[(2,6-dimethoxy-4-methylphenyl)methyl]-N-(3-methylbutylcarbamoyl)carbamate has a molecular weight of 394.51 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2,6-dimethoxy-4-methylphenyl)methyl]-N-(3-methylbutylcarbamoyl)carbamate is sourced from PubChem (CID 67668950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).