tert-butyl N-[1-oxo-1-(N-prop-2-enylanilino)pent-4-en-2-yl]carbamate

C19H26N2O3 — CID 77475220

IUPACtert-butyl N-[1-oxo-1-(N-prop-2-enylanilino)pent-4-en-2-yl]carbamate
SMILESC=CCC(NC(=O)OC(C)(C)C)C(=O)N(CC=C)c1ccccc1
InChIInChI=1S/C19H26N2O3/c1-6-11-16(20-18(23)24-19(3,4)5)17(22)21(14-7-2)15-12-9-8-10-13-15/h6-10,12-13,16H,1-2,11,14H2,3-5H3,(H,20,23)
InChIKeyIQRLXZUKWCOXSG-UHFFFAOYSA-N
MW330.43 g/mol
LogP3.67
Rot. Bonds7

About tert-butyl N-[1-oxo-1-(N-prop-2-enylanilino)pent-4-en-2-yl]carbamate

tert-butyl N-[1-oxo-1-(N-prop-2-enylanilino)pent-4-en-2-yl]carbamate (PubChem CID 77475220) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is tert-butyl N-[1-oxo-1-(N-prop-2-enylanilino)pent-4-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-oxo-1-(N-prop-2-enylanilino)pent-4-en-2-yl]carbamate
PubChem CID77475220
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Nametert-butyl N-[1-oxo-1-(N-prop-2-enylanilino)pent-4-en-2-yl]carbamate
SMILESC=CCC(NC(=O)OC(C)(C)C)C(=O)N(CC=C)c1ccccc1
InChIInChI=1S/C19H26N2O3/c1-6-11-16(20-18(23)24-19(3,4)5)17(22)21(14-7-2)15-12-9-8-10-13-15/h6-10,12-13,16H,1-2,11,14H2,3-5H3,(H,20,23)
InChIKeyIQRLXZUKWCOXSG-UHFFFAOYSA-N
XLogP3.67
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-oxo-1-(N-prop-2-enylanilino)pent-4-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-oxo-1-(N-prop-2-enylanilino)pent-4-en-2-yl]carbamate (CID 77475220) is tert-butyl N-[1-oxo-1-(N-prop-2-enylanilino)pent-4-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-oxo-1-(N-prop-2-enylanilino)pent-4-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-oxo-1-(N-prop-2-enylanilino)pent-4-en-2-yl]carbamate is C=CCC(NC(=O)OC(C)(C)C)C(=O)N(CC=C)c1ccccc1.
What is the InChIKey of tert-butyl N-[1-oxo-1-(N-prop-2-enylanilino)pent-4-en-2-yl]carbamate?
The InChIKey is IQRLXZUKWCOXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-6-11-16(20-18(23)24-19(3,4)5)17(22)21(14-7-2)15-12-9-8-10-13-15/h6-10,12-13,16H,1-2,11,14H2,3-5H3,(H,20,23).
What are the key properties of tert-butyl N-[1-oxo-1-(N-prop-2-enylanilino)pent-4-en-2-yl]carbamate?
tert-butyl N-[1-oxo-1-(N-prop-2-enylanilino)pent-4-en-2-yl]carbamate has a molecular weight of 330.43 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-oxo-1-(N-prop-2-enylanilino)pent-4-en-2-yl]carbamate is sourced from PubChem (CID 77475220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).