tert-butyl 2-(benzhydrylideneamino)-4-methylpent-4-enoate

C23H27NO2 — CID 11725386

IUPACtert-butyl 2-(benzhydrylideneamino)-4-methylpent-4-enoate
SMILESC=C(C)CC(N=C(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H27NO2/c1-17(2)16-20(22(25)26-23(3,4)5)24-21(18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,20H,1,16H2,2-5H3
InChIKeyNEJRWXWMFMXPOJ-UHFFFAOYSA-N
MW349.47 g/mol
LogP5.20
Rot. Bonds6

About tert-butyl 2-(benzhydrylideneamino)-4-methylpent-4-enoate

tert-butyl 2-(benzhydrylideneamino)-4-methylpent-4-enoate (PubChem CID 11725386) has the molecular formula C23H27NO2 and a molecular weight of 349.47 g/mol. Its IUPAC name is tert-butyl 2-(benzhydrylideneamino)-4-methylpent-4-enoate.

Molecular Properties

Compound Nametert-butyl 2-(benzhydrylideneamino)-4-methylpent-4-enoate
PubChem CID11725386
Molecular FormulaC23H27NO2
Molecular Weight349.47 g/mol
Exact Mass349.20
IUPAC Nametert-butyl 2-(benzhydrylideneamino)-4-methylpent-4-enoate
SMILESC=C(C)CC(N=C(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H27NO2/c1-17(2)16-20(22(25)26-23(3,4)5)24-21(18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,20H,1,16H2,2-5H3
InChIKeyNEJRWXWMFMXPOJ-UHFFFAOYSA-N
XLogP5.20
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.47
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 2-(benzhydrylideneamino)-4-methylpent-4-enoate 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

tert-butyl (2S)-2-(benzhydrylideneamino)-4-methylpent-4-enoate
CID 11360059
tert-butyl (2R)-2-(benzhydrylideneamino)-3-dimethylsilylpropanoate
CID 174032686
tert-butyl (2S)-2-(benzhydrylideneamino)hex-5-enoate
CID 58911908
tert-butyl (2R)-2-(benzhydrylideneamino)hexanoate
CID 102116067
tert-butyl (2S)-2-(benzhydrylideneamino)-4-methoxybutanoate
CID 125473245
5-O-tert-butyl 1-O-methyl 4-(benzhydrylideneamino)-2-methylpentanedioate
CID 73300495
tert-butyl 2-(benzhydrylideneamino)-3-(2-iodophenyl)propanoate
CID 74369383
tert-butyl (2S,4E,5Z,7E)-4-[amino(bromo)methylidene]-2-(benzhydrylideneamino)nona-5,7-dienoate
CID 134501803
tert-butyl (2S)-2-(benzhydrylideneamino)-2-deuterio-3-phenylpropanoate
CID 101192341
tert-butyl 2-(benzhydrylideneamino)-3,3,3-trideuteriopropanoate
CID 175974441
tert-butyl 2-(benzhydrylideneamino)-3-(4-cyanophenyl)propanoate
CID 72980343
tert-butyl (2S)-2-(benzhydrylideneamino)-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoate
CID 138660032

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(benzhydrylideneamino)-4-methylpent-4-enoate?
The IUPAC name of tert-butyl 2-(benzhydrylideneamino)-4-methylpent-4-enoate (CID 11725386) is tert-butyl 2-(benzhydrylideneamino)-4-methylpent-4-enoate.
What is the SMILES notation for tert-butyl 2-(benzhydrylideneamino)-4-methylpent-4-enoate?
The canonical SMILES for tert-butyl 2-(benzhydrylideneamino)-4-methylpent-4-enoate is C=C(C)CC(N=C(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(benzhydrylideneamino)-4-methylpent-4-enoate?
The InChIKey is NEJRWXWMFMXPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO2/c1-17(2)16-20(22(25)26-23(3,4)5)24-21(18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,20H,1,16H2,2-5H3.
What are the key properties of tert-butyl 2-(benzhydrylideneamino)-4-methylpent-4-enoate?
tert-butyl 2-(benzhydrylideneamino)-4-methylpent-4-enoate has a molecular weight of 349.47 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(benzhydrylideneamino)-4-methylpent-4-enoate is sourced from PubChem (CID 11725386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).