tert-butyl N-[1-oxo-1-(3-phenylanilino)hept-6-en-2-yl]carbamate

C24H30N2O3 — CID 42637928

IUPACtert-butyl N-[1-oxo-1-(3-phenylanilino)hept-6-en-2-yl]carbamate
SMILESC=CCCCC(NC(=O)OC(C)(C)C)C(=O)Nc1cccc(-c2ccccc2)c1
InChIInChI=1S/C24H30N2O3/c1-5-6-8-16-21(26-23(28)29-24(2,3)4)22(27)25-20-15-11-14-19(17-20)18-12-9-7-10-13-18/h5,7,9-15,17,21H,1,6,8,16H2,2-4H3,(H,25,27)(H,26,28)
InChIKeyPBELZULNGSRLJG-UHFFFAOYSA-N
MW394.52 g/mol
LogP5.54
Rot. Bonds8

About tert-butyl N-[1-oxo-1-(3-phenylanilino)hept-6-en-2-yl]carbamate

tert-butyl N-[1-oxo-1-(3-phenylanilino)hept-6-en-2-yl]carbamate (PubChem CID 42637928) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is tert-butyl N-[1-oxo-1-(3-phenylanilino)hept-6-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-oxo-1-(3-phenylanilino)hept-6-en-2-yl]carbamate
PubChem CID42637928
Molecular FormulaC24H30N2O3
Molecular Weight394.52 g/mol
Exact Mass394.23
IUPAC Nametert-butyl N-[1-oxo-1-(3-phenylanilino)hept-6-en-2-yl]carbamate
SMILESC=CCCCC(NC(=O)OC(C)(C)C)C(=O)Nc1cccc(-c2ccccc2)c1
InChIInChI=1S/C24H30N2O3/c1-5-6-8-16-21(26-23(28)29-24(2,3)4)22(27)25-20-15-11-14-19(17-20)18-12-9-7-10-13-18/h5,7,9-15,17,21H,1,6,8,16H2,2-4H3,(H,25,27)(H,26,28)
InChIKeyPBELZULNGSRLJG-UHFFFAOYSA-N
XLogP5.54
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.52
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-1-anilino-1-oxohept-6-en-2-yl]carbamate
CID 86726294
tert-butyl N-(1-anilino-1-oxohex-5-en-2-yl)carbamate
CID 169162257
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(3-pyridin-4-ylanilino)propan-2-yl]carbamate
CID 71490875
[6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-7-(3-phenoxyanilino)heptyl]boronic acid
CID 42637220
S-[(6S)-7-anilino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptyl] ethanethioate
CID 86726295
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate
CID 100999449
tert-butyl N-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(naphthalen-2-ylamino)-1-oxohexan-2-yl]carbamate
CID 135564367
tert-butyl N-[(2S)-1-(3-bromoanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 31775263
[(3S)-4-(3-chloroanilino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-dimethylsulfanium iodide
CID 11027506
tert-butyl N-[(2S)-1-(3-chloroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 10937249
tert-butyl N-[(2R)-1-oxo-1-[3-(thiophene-2-carbonylamino)anilino]hexan-2-yl]carbamate
CID 97098299
4-[3-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]phenyl]butanoic acid
CID 155188557

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-oxo-1-(3-phenylanilino)hept-6-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-oxo-1-(3-phenylanilino)hept-6-en-2-yl]carbamate (CID 42637928) is tert-butyl N-[1-oxo-1-(3-phenylanilino)hept-6-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-oxo-1-(3-phenylanilino)hept-6-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-oxo-1-(3-phenylanilino)hept-6-en-2-yl]carbamate is C=CCCCC(NC(=O)OC(C)(C)C)C(=O)Nc1cccc(-c2ccccc2)c1.
What is the InChIKey of tert-butyl N-[1-oxo-1-(3-phenylanilino)hept-6-en-2-yl]carbamate?
The InChIKey is PBELZULNGSRLJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3/c1-5-6-8-16-21(26-23(28)29-24(2,3)4)22(27)25-20-15-11-14-19(17-20)18-12-9-7-10-13-18/h5,7,9-15,17,21H,1,6,8,16H2,2-4H3,(H,25,27)(H,26,28).
What are the key properties of tert-butyl N-[1-oxo-1-(3-phenylanilino)hept-6-en-2-yl]carbamate?
tert-butyl N-[1-oxo-1-(3-phenylanilino)hept-6-en-2-yl]carbamate has a molecular weight of 394.52 g/mol, XLogP of 5.54, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-oxo-1-(3-phenylanilino)hept-6-en-2-yl]carbamate is sourced from PubChem (CID 42637928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).