tert-butyl N-[4-(2-cyano-3-phenylmethoxyphenoxy)butyl]carbamate

C23H28N2O4 — CID 68842090

IUPACtert-butyl N-[4-(2-cyano-3-phenylmethoxyphenoxy)butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCOc1cccc(OCc2ccccc2)c1C#N
InChIInChI=1S/C23H28N2O4/c1-23(2,3)29-22(26)25-14-7-8-15-27-20-12-9-13-21(19(20)16-24)28-17-18-10-5-4-6-11-18/h4-6,9-13H,7-8,14-15,17H2,1-3H3,(H,25,26)
InChIKeyOYVQQJJCJIRSMB-UHFFFAOYSA-N
MW396.49 g/mol
LogP4.82
Rot. Bonds9

About tert-butyl N-[4-(2-cyano-3-phenylmethoxyphenoxy)butyl]carbamate

tert-butyl N-[4-(2-cyano-3-phenylmethoxyphenoxy)butyl]carbamate (PubChem CID 68842090) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is tert-butyl N-[4-(2-cyano-3-phenylmethoxyphenoxy)butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2-cyano-3-phenylmethoxyphenoxy)butyl]carbamate
PubChem CID68842090
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Nametert-butyl N-[4-(2-cyano-3-phenylmethoxyphenoxy)butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCOc1cccc(OCc2ccccc2)c1C#N
InChIInChI=1S/C23H28N2O4/c1-23(2,3)29-22(26)25-14-7-8-15-27-20-12-9-13-21(19(20)16-24)28-17-18-10-5-4-6-11-18/h4-6,9-13H,7-8,14-15,17H2,1-3H3,(H,25,26)
InChIKeyOYVQQJJCJIRSMB-UHFFFAOYSA-N
XLogP4.82
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-(2-cyano-3-hydroxyphenoxy)butyl]carbamate
CID 68838450
tert-butyl N-[4-(2-methylsulfinyl-3-phenylmethoxyphenoxy)butyl]carbamate
CID 68839645
tert-butyl N-[4-(2-methylsulfonyl-3-phenylmethoxyphenoxy)butyl]carbamate
CID 68837997
tert-butyl N-[6-(2-cyano-3-nitrophenoxy)hexyl]carbamate
CID 66747127
2-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecoxy]benzoic acid
CID 134353591
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
tert-butyl N-[3-(3-phenylmethoxypropoxy)propyl]carbamate
CID 154638931
tert-butyl N-[4-(3-hydroxy-2-methylsulfanylphenoxy)butyl]carbamate
CID 68839720
tert-butyl N-[5-(2-amino-3-methylphenoxy)pentyl]carbamate
CID 164512412
tert-butyl N-[3-[2-(methylaminomethyl)phenoxy]propyl]carbamate
CID 123160691
[1-[6-(3-amino-2-cyanophenoxy)hexylamino]-2-methyl-1-oxopropan-2-yl] acetate
CID 66746064
tert-butyl N-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 140765220

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2-cyano-3-phenylmethoxyphenoxy)butyl]carbamate?
The IUPAC name of tert-butyl N-[4-(2-cyano-3-phenylmethoxyphenoxy)butyl]carbamate (CID 68842090) is tert-butyl N-[4-(2-cyano-3-phenylmethoxyphenoxy)butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2-cyano-3-phenylmethoxyphenoxy)butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2-cyano-3-phenylmethoxyphenoxy)butyl]carbamate is CC(C)(C)OC(=O)NCCCCOc1cccc(OCc2ccccc2)c1C#N.
What is the InChIKey of tert-butyl N-[4-(2-cyano-3-phenylmethoxyphenoxy)butyl]carbamate?
The InChIKey is OYVQQJJCJIRSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-23(2,3)29-22(26)25-14-7-8-15-27-20-12-9-13-21(19(20)16-24)28-17-18-10-5-4-6-11-18/h4-6,9-13H,7-8,14-15,17H2,1-3H3,(H,25,26).
What are the key properties of tert-butyl N-[4-(2-cyano-3-phenylmethoxyphenoxy)butyl]carbamate?
tert-butyl N-[4-(2-cyano-3-phenylmethoxyphenoxy)butyl]carbamate has a molecular weight of 396.49 g/mol, XLogP of 4.82, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2-cyano-3-phenylmethoxyphenoxy)butyl]carbamate is sourced from PubChem (CID 68842090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).