tert-butyl N-[(E)-(4-benzoyl-5-oxohexan-2-ylidene)amino]carbamate

C18H24N2O4 — CID 10903705

IUPACtert-butyl N-[(E)-(4-benzoyl-5-oxohexan-2-ylidene)amino]carbamate
SMILESCC(=O)C(C/C(C)=N/NC(=O)OC(C)(C)C)C(=O)c1ccccc1
InChIInChI=1S/C18H24N2O4/c1-12(19-20-17(23)24-18(3,4)5)11-15(13(2)21)16(22)14-9-7-6-8-10-14/h6-10,15H,11H2,1-5H3,(H,20,23)/b19-12+
InChIKeyZXSYOPBFEHLKOG-XDHOZWIPSA-N
MW332.40 g/mol
LogP3.37
Rot. Bonds6

About tert-butyl N-[(E)-(4-benzoyl-5-oxohexan-2-ylidene)amino]carbamate

tert-butyl N-[(E)-(4-benzoyl-5-oxohexan-2-ylidene)amino]carbamate (PubChem CID 10903705) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is tert-butyl N-[(E)-(4-benzoyl-5-oxohexan-2-ylidene)amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-(4-benzoyl-5-oxohexan-2-ylidene)amino]carbamate
PubChem CID10903705
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Nametert-butyl N-[(E)-(4-benzoyl-5-oxohexan-2-ylidene)amino]carbamate
SMILESCC(=O)C(C/C(C)=N/NC(=O)OC(C)(C)C)C(=O)c1ccccc1
InChIInChI=1S/C18H24N2O4/c1-12(19-20-17(23)24-18(3,4)5)11-15(13(2)21)16(22)14-9-7-6-8-10-14/h6-10,15H,11H2,1-5H3,(H,20,23)/b19-12+
InChIKeyZXSYOPBFEHLKOG-XDHOZWIPSA-N
XLogP3.37
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[(E)-(4-benzoyl-5-oxohexan-2-ylidene)amino]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (4E)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]-4-phenylbutanoate
CID 175490254
tert-butyl N-[(2S,3S)-3-methyl-1-oxo-1-phenylpentan-2-yl]carbamate
CID 11098288
tert-butyl N-[(Z)-butan-2-ylideneamino]carbamate
CID 124927744
N-[(Z)-4-methylpentan-2-ylideneamino]benzamide
CID 6030985
1-phenyl-2-[(Z)-2-phenylbut-2-enyl]butane-1,3-dione
CID 101458406
tert-butyl N-[[4-(2-cyanoanilino)-4-oxobutan-2-ylidene]amino]carbamate
CID 7228783
tert-butyl N-(3-methyl-1-oxo-1-phenylbutan-2-yl)carbamate
CID 15743702
tert-butyl N-[(Z)-1-(2-methylphenyl)ethylideneamino]carbamate
CID 9074489
tert-butyl N-[1-(3-bromophenyl)ethylideneamino]carbamate
CID 4239815
tert-butyl N-[(Z)-(1-phenyl-2-pyridin-2-ylsulfanylethylidene)amino]carbamate
CID 7346880
tert-butyl N-[[4-oxo-4-(4-propan-2-ylanilino)butan-2-ylidene]amino]carbamate
CID 4566860
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylbutanoic acid
CID 71508404

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-(4-benzoyl-5-oxohexan-2-ylidene)amino]carbamate?
The IUPAC name of tert-butyl N-[(E)-(4-benzoyl-5-oxohexan-2-ylidene)amino]carbamate (CID 10903705) is tert-butyl N-[(E)-(4-benzoyl-5-oxohexan-2-ylidene)amino]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-(4-benzoyl-5-oxohexan-2-ylidene)amino]carbamate?
The canonical SMILES for tert-butyl N-[(E)-(4-benzoyl-5-oxohexan-2-ylidene)amino]carbamate is CC(=O)C(C/C(C)=N/NC(=O)OC(C)(C)C)C(=O)c1ccccc1.
What is the InChIKey of tert-butyl N-[(E)-(4-benzoyl-5-oxohexan-2-ylidene)amino]carbamate?
The InChIKey is ZXSYOPBFEHLKOG-XDHOZWIPSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-12(19-20-17(23)24-18(3,4)5)11-15(13(2)21)16(22)14-9-7-6-8-10-14/h6-10,15H,11H2,1-5H3,(H,20,23)/b19-12+.
What are the key properties of tert-butyl N-[(E)-(4-benzoyl-5-oxohexan-2-ylidene)amino]carbamate?
tert-butyl N-[(E)-(4-benzoyl-5-oxohexan-2-ylidene)amino]carbamate has a molecular weight of 332.40 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-(4-benzoyl-5-oxohexan-2-ylidene)amino]carbamate is sourced from PubChem (CID 10903705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).