tert-butyl N-[2,5-dimethyl-4-[(1E)-2-methylbuta-1,3-dienyl]phenyl]carbamate

C18H25NO2 — CID 146577471

IUPACtert-butyl N-[2,5-dimethyl-4-[(1E)-2-methylbuta-1,3-dienyl]phenyl]carbamate
SMILESC=C/C(C)=C/c1cc(C)c(NC(=O)OC(C)(C)C)cc1C
InChIInChI=1S/C18H25NO2/c1-8-12(2)9-15-10-14(4)16(11-13(15)3)19-17(20)21-18(5,6)7/h8-11H,1H2,2-7H3,(H,19,20)/b12-9+
InChIKeyZSGNTEGTSQNJJJ-FMIVXFBMSA-N
MW287.40 g/mol
LogP5.24
Rot. Bonds3

About tert-butyl N-[2,5-dimethyl-4-[(1E)-2-methylbuta-1,3-dienyl]phenyl]carbamate

tert-butyl N-[2,5-dimethyl-4-[(1E)-2-methylbuta-1,3-dienyl]phenyl]carbamate (PubChem CID 146577471) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is tert-butyl N-[2,5-dimethyl-4-[(1E)-2-methylbuta-1,3-dienyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2,5-dimethyl-4-[(1E)-2-methylbuta-1,3-dienyl]phenyl]carbamate
PubChem CID146577471
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Nametert-butyl N-[2,5-dimethyl-4-[(1E)-2-methylbuta-1,3-dienyl]phenyl]carbamate
SMILESC=C/C(C)=C/c1cc(C)c(NC(=O)OC(C)(C)C)cc1C
InChIInChI=1S/C18H25NO2/c1-8-12(2)9-15-10-14(4)16(11-13(15)3)19-17(20)21-18(5,6)7/h8-11H,1H2,2-7H3,(H,19,20)/b12-9+
InChIKeyZSGNTEGTSQNJJJ-FMIVXFBMSA-N
XLogP5.24
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.40
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(4-hydroxy-2,5-dimethylphenyl)carbamate
CID 10609921
tert-butyl N-(2,5-dimethylphenyl)carbamate
CID 4935481
tert-butyl N-(4-hydroxy-2,3,5-trimethylphenyl)carbamate
CID 22048539
tert-butyl N-(5-amino-2-methylphenyl)carbamate
CID 10799065
tert-butyl N-(4-iodo-2-methylphenyl)carbamate
CID 23074904
tert-butyl N-(5-acetyl-2,3-dimethylphenyl)carbamate
CID 117112095
tert-butyl N-(5-chloro-4-methoxy-2-methylphenyl)carbamate
CID 69097022
2-bromo-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 127019234
tert-butyl N-(2-formyl-4-methylphenyl)carbamate
CID 84797412
tert-butyl N-(4-acetamido-3-methylphenyl)carbamate
CID 65142696
tert-butyl N-(2-fluoro-3-formyl-4-methoxy-5-methylphenyl)carbamate
CID 84812678
methyl 2-bromo-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 146273918

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2,5-dimethyl-4-[(1E)-2-methylbuta-1,3-dienyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2,5-dimethyl-4-[(1E)-2-methylbuta-1,3-dienyl]phenyl]carbamate (CID 146577471) is tert-butyl N-[2,5-dimethyl-4-[(1E)-2-methylbuta-1,3-dienyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2,5-dimethyl-4-[(1E)-2-methylbuta-1,3-dienyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2,5-dimethyl-4-[(1E)-2-methylbuta-1,3-dienyl]phenyl]carbamate is C=C/C(C)=C/c1cc(C)c(NC(=O)OC(C)(C)C)cc1C.
What is the InChIKey of tert-butyl N-[2,5-dimethyl-4-[(1E)-2-methylbuta-1,3-dienyl]phenyl]carbamate?
The InChIKey is ZSGNTEGTSQNJJJ-FMIVXFBMSA-N. The full InChI is InChI=1S/C18H25NO2/c1-8-12(2)9-15-10-14(4)16(11-13(15)3)19-17(20)21-18(5,6)7/h8-11H,1H2,2-7H3,(H,19,20)/b12-9+.
What are the key properties of tert-butyl N-[2,5-dimethyl-4-[(1E)-2-methylbuta-1,3-dienyl]phenyl]carbamate?
tert-butyl N-[2,5-dimethyl-4-[(1E)-2-methylbuta-1,3-dienyl]phenyl]carbamate has a molecular weight of 287.40 g/mol, XLogP of 5.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2,5-dimethyl-4-[(1E)-2-methylbuta-1,3-dienyl]phenyl]carbamate is sourced from PubChem (CID 146577471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).