tert-butyl N-[4-[4-(ethylideneamino)-3-ethynylhexa-1,3-dienyl]phenyl]-N-methylcarbamate

C22H28N2O2 — CID 123883925

IUPACtert-butyl N-[4-[4-(ethylideneamino)-3-ethynylhexa-1,3-dienyl]phenyl]-N-methylcarbamate
SMILESC#CC(C=Cc1ccc(N(C)C(=O)OC(C)(C)C)cc1)=C(CC)/N=C/C
InChIInChI=1S/C22H28N2O2/c1-8-18(20(9-2)23-10-3)14-11-17-12-15-19(16-13-17)24(7)21(25)26-22(4,5)6/h1,10-16H,9H2,2-7H3/b14-11?,20-18?,23-10+
InChIKeyFDEFMBRDGLBFNS-FGCVZWRNSA-N
MW352.48 g/mol
LogP5.46
Rot. Bonds5

About tert-butyl N-[4-[4-(ethylideneamino)-3-ethynylhexa-1,3-dienyl]phenyl]-N-methylcarbamate

tert-butyl N-[4-[4-(ethylideneamino)-3-ethynylhexa-1,3-dienyl]phenyl]-N-methylcarbamate (PubChem CID 123883925) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is tert-butyl N-[4-[4-(ethylideneamino)-3-ethynylhexa-1,3-dienyl]phenyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-(ethylideneamino)-3-ethynylhexa-1,3-dienyl]phenyl]-N-methylcarbamate
PubChem CID123883925
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Nametert-butyl N-[4-[4-(ethylideneamino)-3-ethynylhexa-1,3-dienyl]phenyl]-N-methylcarbamate
SMILESC#CC(C=Cc1ccc(N(C)C(=O)OC(C)(C)C)cc1)=C(CC)/N=C/C
InChIInChI=1S/C22H28N2O2/c1-8-18(20(9-2)23-10-3)14-11-17-12-15-19(16-13-17)24(7)21(25)26-22(4,5)6/h1,10-16H,9H2,2-7H3/b14-11?,20-18?,23-10+
InChIKeyFDEFMBRDGLBFNS-FGCVZWRNSA-N
XLogP5.46
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.48
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-(ethylideneamino)-3-ethynylhexa-1,3-dienyl]phenyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[4-[4-(ethylideneamino)-3-ethynylhexa-1,3-dienyl]phenyl]-N-methylcarbamate (CID 123883925) is tert-butyl N-[4-[4-(ethylideneamino)-3-ethynylhexa-1,3-dienyl]phenyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[4-[4-(ethylideneamino)-3-ethynylhexa-1,3-dienyl]phenyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[4-[4-(ethylideneamino)-3-ethynylhexa-1,3-dienyl]phenyl]-N-methylcarbamate is C#CC(C=Cc1ccc(N(C)C(=O)OC(C)(C)C)cc1)=C(CC)/N=C/C.
What is the InChIKey of tert-butyl N-[4-[4-(ethylideneamino)-3-ethynylhexa-1,3-dienyl]phenyl]-N-methylcarbamate?
The InChIKey is FDEFMBRDGLBFNS-FGCVZWRNSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-8-18(20(9-2)23-10-3)14-11-17-12-15-19(16-13-17)24(7)21(25)26-22(4,5)6/h1,10-16H,9H2,2-7H3/b14-11?,20-18?,23-10+.
What are the key properties of tert-butyl N-[4-[4-(ethylideneamino)-3-ethynylhexa-1,3-dienyl]phenyl]-N-methylcarbamate?
tert-butyl N-[4-[4-(ethylideneamino)-3-ethynylhexa-1,3-dienyl]phenyl]-N-methylcarbamate has a molecular weight of 352.48 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-(ethylideneamino)-3-ethynylhexa-1,3-dienyl]phenyl]-N-methylcarbamate is sourced from PubChem (CID 123883925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).