tert-butyl N-[2-[6-(1,3-dioxoisoindol-2-yl)hex-2-enoylamino]phenyl]carbamate

C25H27N3O5 — CID 67283311

IUPACtert-butyl N-[2-[6-(1,3-dioxoisoindol-2-yl)hex-2-enoylamino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccccc1NC(=O)C=CCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H27N3O5/c1-25(2,3)33-24(32)27-20-14-9-8-13-19(20)26-21(29)15-5-4-10-16-28-22(30)17-11-6-7-12-18(17)23(28)31/h5-9,11-15H,4,10,16H2,1-3H3,(H,26,29)(H,27,32)
InChIKeyHPQSQROIYRSKGJ-UHFFFAOYSA-N
MW449.51 g/mol
LogP4.60
Rot. Bonds7

About tert-butyl N-[2-[6-(1,3-dioxoisoindol-2-yl)hex-2-enoylamino]phenyl]carbamate

tert-butyl N-[2-[6-(1,3-dioxoisoindol-2-yl)hex-2-enoylamino]phenyl]carbamate (PubChem CID 67283311) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is tert-butyl N-[2-[6-(1,3-dioxoisoindol-2-yl)hex-2-enoylamino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[6-(1,3-dioxoisoindol-2-yl)hex-2-enoylamino]phenyl]carbamate
PubChem CID67283311
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Nametert-butyl N-[2-[6-(1,3-dioxoisoindol-2-yl)hex-2-enoylamino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccccc1NC(=O)C=CCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H27N3O5/c1-25(2,3)33-24(32)27-20-14-9-8-13-19(20)26-21(29)15-5-4-10-16-28-22(30)17-11-6-7-12-18(17)23(28)31/h5-9,11-15H,4,10,16H2,1-3H3,(H,26,29)(H,27,32)
InChIKeyHPQSQROIYRSKGJ-UHFFFAOYSA-N
XLogP4.60
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]anilino]-3-oxopropyl]carbamate
CID 108920274
tert-butyl (2S)-5-(1,3-dioxoisoindol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 134843419
tert-butyl 3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]propanoate
CID 139517006
tert-butyl N-[2-[3-(3,5-difluorophenyl)prop-2-enoylamino]phenyl]carbamate
CID 141270823
2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;2-propylisoindole-1,3-dione
CID 177146096
tert-butyl N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]carbamate
CID 141299270
tert-butyl N-[2-[(E)-5-(1,3-dioxolan-2-yl)pent-2-enyl]-1,3-dioxoisoindol-4-yl]carbamate
CID 70296386
tert-butyl N-[3-[2-[[3-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]anilino]-3-oxopropyl]carbamate
CID 108920858
tert-butyl N-[[1-[4-(1,3-dioxoisoindol-2-yl)butyl]pyrrolidin-2-yl]methyl]carbamate
CID 162419836
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-[22-(1,3-dioxoisoindol-2-yl)docosa-10,12-dienyl]isoindole-1,3-dione
CID 142691970
tert-butyl N-[[(3S)-1-[4-(1,3-dioxoisoindol-2-yl)butyl]pyrrolidin-3-yl]methyl]carbamate
CID 54209894

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[6-(1,3-dioxoisoindol-2-yl)hex-2-enoylamino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[6-(1,3-dioxoisoindol-2-yl)hex-2-enoylamino]phenyl]carbamate (CID 67283311) is tert-butyl N-[2-[6-(1,3-dioxoisoindol-2-yl)hex-2-enoylamino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[6-(1,3-dioxoisoindol-2-yl)hex-2-enoylamino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[6-(1,3-dioxoisoindol-2-yl)hex-2-enoylamino]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccccc1NC(=O)C=CCCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of tert-butyl N-[2-[6-(1,3-dioxoisoindol-2-yl)hex-2-enoylamino]phenyl]carbamate?
The InChIKey is HPQSQROIYRSKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-25(2,3)33-24(32)27-20-14-9-8-13-19(20)26-21(29)15-5-4-10-16-28-22(30)17-11-6-7-12-18(17)23(28)31/h5-9,11-15H,4,10,16H2,1-3H3,(H,26,29)(H,27,32).
What are the key properties of tert-butyl N-[2-[6-(1,3-dioxoisoindol-2-yl)hex-2-enoylamino]phenyl]carbamate?
tert-butyl N-[2-[6-(1,3-dioxoisoindol-2-yl)hex-2-enoylamino]phenyl]carbamate has a molecular weight of 449.51 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[6-(1,3-dioxoisoindol-2-yl)hex-2-enoylamino]phenyl]carbamate is sourced from PubChem (CID 67283311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).