tert-butyl N-[2-[3-(3-phenylprop-1-ynyl)phenoxy]ethyl]carbamate

C22H25NO3 — CID 66628798

IUPACtert-butyl N-[2-[3-(3-phenylprop-1-ynyl)phenoxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOc1cccc(C#CCc2ccccc2)c1
InChIInChI=1S/C22H25NO3/c1-22(2,3)26-21(24)23-15-16-25-20-14-8-13-19(17-20)12-7-11-18-9-5-4-6-10-18/h4-6,8-10,13-14,17H,11,15-16H2,1-3H3,(H,23,24)
InChIKeyFCZZYYJNFHLDKF-UHFFFAOYSA-N
MW351.45 g/mol
LogP4.18
Rot. Bonds5

About tert-butyl N-[2-[3-(3-phenylprop-1-ynyl)phenoxy]ethyl]carbamate

tert-butyl N-[2-[3-(3-phenylprop-1-ynyl)phenoxy]ethyl]carbamate (PubChem CID 66628798) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is tert-butyl N-[2-[3-(3-phenylprop-1-ynyl)phenoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-(3-phenylprop-1-ynyl)phenoxy]ethyl]carbamate
PubChem CID66628798
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Nametert-butyl N-[2-[3-(3-phenylprop-1-ynyl)phenoxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOc1cccc(C#CCc2ccccc2)c1
InChIInChI=1S/C22H25NO3/c1-22(2,3)26-21(24)23-15-16-25-20-14-8-13-19(17-20)12-7-11-18-9-5-4-6-10-18/h4-6,8-10,13-14,17H,11,15-16H2,1-3H3,(H,23,24)
InChIKeyFCZZYYJNFHLDKF-UHFFFAOYSA-N
XLogP4.18
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[3-(3-phenylprop-1-ynyl)phenyl]propyl]carbamate
CID 66628868
2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]acetic acid
CID 164513589
tert-butyl N-[2-(3-tert-butylphenoxy)ethyl]carbamate
CID 113100474
tert-butyl N-[2-[3-(2-aminoethoxy)phenoxy]ethyl]carbamate
CID 156819756
tert-butyl N-[3-(3-bromophenoxy)propyl]carbamate
CID 68922177
tert-butyl N-[3-(3-benzylsulfanylphenoxy)propyl]carbamate
CID 175833419
tert-butyl N-[2-[4-(hydroxymethyl)phenoxy]ethyl]carbamate
CID 122451762
tert-butyl N-[2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]ethyl]carbamate
CID 111006689
S-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl] 2-methylpropanethioate
CID 122440582
tert-butyl N-[2-(3-nitrophenoxy)ethyl]carbamate
CID 21077618
benzyl N-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]ethyl]carbamate
CID 156874082
benzyl N-[4-(3-ethoxyphenyl)but-3-ynyl]carbamate
CID 170462454

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-(3-phenylprop-1-ynyl)phenoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-(3-phenylprop-1-ynyl)phenoxy]ethyl]carbamate (CID 66628798) is tert-butyl N-[2-[3-(3-phenylprop-1-ynyl)phenoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-(3-phenylprop-1-ynyl)phenoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-(3-phenylprop-1-ynyl)phenoxy]ethyl]carbamate is CC(C)(C)OC(=O)NCCOc1cccc(C#CCc2ccccc2)c1.
What is the InChIKey of tert-butyl N-[2-[3-(3-phenylprop-1-ynyl)phenoxy]ethyl]carbamate?
The InChIKey is FCZZYYJNFHLDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3/c1-22(2,3)26-21(24)23-15-16-25-20-14-8-13-19(17-20)12-7-11-18-9-5-4-6-10-18/h4-6,8-10,13-14,17H,11,15-16H2,1-3H3,(H,23,24).
What are the key properties of tert-butyl N-[2-[3-(3-phenylprop-1-ynyl)phenoxy]ethyl]carbamate?
tert-butyl N-[2-[3-(3-phenylprop-1-ynyl)phenoxy]ethyl]carbamate has a molecular weight of 351.45 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-(3-phenylprop-1-ynyl)phenoxy]ethyl]carbamate is sourced from PubChem (CID 66628798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).