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

C26H33NO2 — CID 174708236

IUPACtert-butyl 2-(benzhydrylideneamino)-2-propylhex-4-enoate
SMILESCC=CCC(CCC)(N=C(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C26H33NO2/c1-6-8-20-26(19-7-2,24(28)29-25(3,4)5)27-23(21-15-11-9-12-16-21)22-17-13-10-14-18-22/h6,8-18H,7,19-20H2,1-5H3
InChIKeyLQGIYICTHJHUHT-UHFFFAOYSA-N
MW391.56 g/mol
LogP6.37
Rot. Bonds8

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

tert-butyl 2-(benzhydrylideneamino)-2-propylhex-4-enoate (PubChem CID 174708236) has the molecular formula C26H33NO2 and a molecular weight of 391.56 g/mol. Its IUPAC name is tert-butyl 2-(benzhydrylideneamino)-2-propylhex-4-enoate.

Molecular Properties

Compound Nametert-butyl 2-(benzhydrylideneamino)-2-propylhex-4-enoate
PubChem CID174708236
Molecular FormulaC26H33NO2
Molecular Weight391.56 g/mol
Exact Mass391.25
IUPAC Nametert-butyl 2-(benzhydrylideneamino)-2-propylhex-4-enoate
SMILESCC=CCC(CCC)(N=C(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C26H33NO2/c1-6-8-20-26(19-7-2,24(28)29-25(3,4)5)27-23(21-15-11-9-12-16-21)22-17-13-10-14-18-22/h6,8-18H,7,19-20H2,1-5H3
InChIKeyLQGIYICTHJHUHT-UHFFFAOYSA-N
XLogP6.37
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.56
LogP ≤ 56.37
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)-2-propylhex-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 (E)-2-(benzhydrylideneamino)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]hex-4-enoate
CID 59413885
ethyl 2-(benzhydrylideneamino)-2-methylpentanoate
CID 178012023
tert-butyl 2-(benzhydrylideneamino)-2-benzoylhex-5-enoate
CID 86663724
tert-butyl 2-(benzhydrylideneamino)-2-(3-phenoxypropyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
CID 59413841
2-(benzhydrylideneamino)-2-(1-phenylmethoxyethyl)hex-4-enoic acid
CID 173049315
4-O-benzyl 1-O-tert-butyl 2-(benzhydrylideneamino)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]butanedioate
CID 59413839
tert-butyl 3-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoate
CID 90768486
tert-butyl 2-(benzhydrylideneamino)-2-[3-(oxan-2-yloxy)propyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
CID 59413845
tert-butyl 2-(benzhydrylideneamino)-2-oxoacetate
CID 11088166
2-methylpentan-2-yl benzoate;hydrate
CID 162320835
(E)-4-(benzhydrylideneamino)-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enoic acid
CID 175701852
tert-butyl (2R)-2-(benzhydrylideneamino)hexanoate
CID 102116067

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(benzhydrylideneamino)-2-propylhex-4-enoate?
The IUPAC name of tert-butyl 2-(benzhydrylideneamino)-2-propylhex-4-enoate (CID 174708236) is tert-butyl 2-(benzhydrylideneamino)-2-propylhex-4-enoate.
What is the SMILES notation for tert-butyl 2-(benzhydrylideneamino)-2-propylhex-4-enoate?
The canonical SMILES for tert-butyl 2-(benzhydrylideneamino)-2-propylhex-4-enoate is CC=CCC(CCC)(N=C(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(benzhydrylideneamino)-2-propylhex-4-enoate?
The InChIKey is LQGIYICTHJHUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO2/c1-6-8-20-26(19-7-2,24(28)29-25(3,4)5)27-23(21-15-11-9-12-16-21)22-17-13-10-14-18-22/h6,8-18H,7,19-20H2,1-5H3.
What are the key properties of tert-butyl 2-(benzhydrylideneamino)-2-propylhex-4-enoate?
tert-butyl 2-(benzhydrylideneamino)-2-propylhex-4-enoate has a molecular weight of 391.56 g/mol, XLogP of 6.37, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(benzhydrylideneamino)-2-propylhex-4-enoate is sourced from PubChem (CID 174708236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).