benzyl N-[2-(4-tert-butyl-2-ethenylphenoxy)ethyl]carbamate

C22H27NO3 — CID 171109304

IUPACbenzyl N-[2-(4-tert-butyl-2-ethenylphenoxy)ethyl]carbamate
SMILESC=Cc1cc(C(C)(C)C)ccc1OCCNC(=O)OCc1ccccc1
InChIInChI=1S/C22H27NO3/c1-5-18-15-19(22(2,3)4)11-12-20(18)25-14-13-23-21(24)26-16-17-9-7-6-8-10-17/h5-12,15H,1,13-14,16H2,2-4H3,(H,23,24)
InChIKeyMKSPKEZQXYTNBF-UHFFFAOYSA-N
MW353.46 g/mol
LogP4.93
Rot. Bonds7

About benzyl N-[2-(4-tert-butyl-2-ethenylphenoxy)ethyl]carbamate

benzyl N-[2-(4-tert-butyl-2-ethenylphenoxy)ethyl]carbamate (PubChem CID 171109304) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is benzyl N-[2-(4-tert-butyl-2-ethenylphenoxy)ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-(4-tert-butyl-2-ethenylphenoxy)ethyl]carbamate
PubChem CID171109304
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Namebenzyl N-[2-(4-tert-butyl-2-ethenylphenoxy)ethyl]carbamate
SMILESC=Cc1cc(C(C)(C)C)ccc1OCCNC(=O)OCc1ccccc1
InChIInChI=1S/C22H27NO3/c1-5-18-15-19(22(2,3)4)11-12-20(18)25-14-13-23-21(24)26-16-17-9-7-6-8-10-17/h5-12,15H,1,13-14,16H2,2-4H3,(H,23,24)
InChIKeyMKSPKEZQXYTNBF-UHFFFAOYSA-N
XLogP4.93
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 170494610
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CID 118331547
benzyl N-[2-(3-iodophenoxy)ethyl]carbamate
CID 156619995
benzyl N-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]ethyl]carbamate
CID 156874082
benzyl N-(2-benzamidoethyl)carbamate
CID 12715872
benzyl N-[2-[4-(ethylsulfamoyl)-2-methylphenoxy]ethyl]carbamate
CID 110315530
benzyl N-[(3S)-3-hydroxypent-4-enyl]carbamate
CID 11042699
benzyl N-[2-[[(E,4R)-4-hydroxypent-2-enoyl]amino]ethyl]carbamate
CID 118487615
methyl 2-hydroxy-3,3-diphenyl-3-[2-(phenylmethoxycarbonylamino)ethoxy]propanoate
CID 18675620
(2,3,4,5,6-pentafluorophenyl) 2-[[(E)-3-[4-phenylmethoxy-3-[2-(phenylmethoxycarbonylamino)ethoxy]phenyl]prop-2-enoyl]amino]acetate
CID 11814411
CID 91345090
CID 91345090
benzyl N-[2-(methylamino)ethyl]carbamate
CID 10822258

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-(4-tert-butyl-2-ethenylphenoxy)ethyl]carbamate?
The IUPAC name of benzyl N-[2-(4-tert-butyl-2-ethenylphenoxy)ethyl]carbamate (CID 171109304) is benzyl N-[2-(4-tert-butyl-2-ethenylphenoxy)ethyl]carbamate.
What is the SMILES notation for benzyl N-[2-(4-tert-butyl-2-ethenylphenoxy)ethyl]carbamate?
The canonical SMILES for benzyl N-[2-(4-tert-butyl-2-ethenylphenoxy)ethyl]carbamate is C=Cc1cc(C(C)(C)C)ccc1OCCNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-(4-tert-butyl-2-ethenylphenoxy)ethyl]carbamate?
The InChIKey is MKSPKEZQXYTNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c1-5-18-15-19(22(2,3)4)11-12-20(18)25-14-13-23-21(24)26-16-17-9-7-6-8-10-17/h5-12,15H,1,13-14,16H2,2-4H3,(H,23,24).
What are the key properties of benzyl N-[2-(4-tert-butyl-2-ethenylphenoxy)ethyl]carbamate?
benzyl N-[2-(4-tert-butyl-2-ethenylphenoxy)ethyl]carbamate has a molecular weight of 353.46 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-(4-tert-butyl-2-ethenylphenoxy)ethyl]carbamate is sourced from PubChem (CID 171109304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).