tert-butyl N-[4-(3-anilinophenyl)but-3-enyl]carbamate

C21H26N2O2 — CID 170491415

IUPACtert-butyl N-[4-(3-anilinophenyl)but-3-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC=Cc1cccc(Nc2ccccc2)c1
InChIInChI=1S/C21H26N2O2/c1-21(2,3)25-20(24)22-15-8-7-10-17-11-9-14-19(16-17)23-18-12-5-4-6-13-18/h4-7,9-14,16,23H,8,15H2,1-3H3,(H,22,24)
InChIKeyLJXNENLUIUOADG-UHFFFAOYSA-N
MW338.45 g/mol
LogP5.36
Rot. Bonds6

About tert-butyl N-[4-(3-anilinophenyl)but-3-enyl]carbamate

tert-butyl N-[4-(3-anilinophenyl)but-3-enyl]carbamate (PubChem CID 170491415) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is tert-butyl N-[4-(3-anilinophenyl)but-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(3-anilinophenyl)but-3-enyl]carbamate
PubChem CID170491415
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Nametert-butyl N-[4-(3-anilinophenyl)but-3-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC=Cc1cccc(Nc2ccccc2)c1
InChIInChI=1S/C21H26N2O2/c1-21(2,3)25-20(24)22-15-8-7-10-17-11-9-14-19(16-17)23-18-12-5-4-6-13-18/h4-7,9-14,16,23H,8,15H2,1-3H3,(H,22,24)
InChIKeyLJXNENLUIUOADG-UHFFFAOYSA-N
XLogP5.36
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.45
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-(3-fluorophenyl)but-3-enyl]carbamate
CID 170489856
tert-butyl N-[4-[3-(hydroxymethyl)phenyl]but-3-enyl]carbamate
CID 170490056
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]phenyl]pent-4-enoic acid
CID 123282523
tert-butyl N-[4-[3-(ethylaminomethyl)phenyl]but-3-enyl]carbamate
CID 170490850
carbon dioxide;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]phenyl]pent-4-enoic acid
CID 161305895
5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzene-1,3-dicarboxylic acid
CID 170491283
2-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid
CID 170490735
tert-butyl N-[4-(9,10-dioxophenanthren-3-yl)but-3-enyl]carbamate
CID 170491480
tert-butyl N-[4-(9H-fluoren-2-yl)but-3-enyl]carbamate
CID 170491424
tert-butyl N-[4-(2,6-dihydroxyphenyl)but-3-enyl]carbamate
CID 170490025
2-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid
CID 170490704
tert-butyl N-[4-(3-chloro-4-hydroxyphenyl)but-3-enyl]carbamate
CID 170490032

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(3-anilinophenyl)but-3-enyl]carbamate?
The IUPAC name of tert-butyl N-[4-(3-anilinophenyl)but-3-enyl]carbamate (CID 170491415) is tert-butyl N-[4-(3-anilinophenyl)but-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(3-anilinophenyl)but-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(3-anilinophenyl)but-3-enyl]carbamate is CC(C)(C)OC(=O)NCCC=Cc1cccc(Nc2ccccc2)c1.
What is the InChIKey of tert-butyl N-[4-(3-anilinophenyl)but-3-enyl]carbamate?
The InChIKey is LJXNENLUIUOADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-21(2,3)25-20(24)22-15-8-7-10-17-11-9-14-19(16-17)23-18-12-5-4-6-13-18/h4-7,9-14,16,23H,8,15H2,1-3H3,(H,22,24).
What are the key properties of tert-butyl N-[4-(3-anilinophenyl)but-3-enyl]carbamate?
tert-butyl N-[4-(3-anilinophenyl)but-3-enyl]carbamate has a molecular weight of 338.45 g/mol, XLogP of 5.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(3-anilinophenyl)but-3-enyl]carbamate is sourced from PubChem (CID 170491415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).