tert-butyl 2-(benzhydrylideneamino)-3-(4-cyanophenyl)propanoate

C27H26N2O2 — CID 72980343

IUPACtert-butyl 2-(benzhydrylideneamino)-3-(4-cyanophenyl)propanoate
SMILESCC(C)(C)OC(=O)C(Cc1ccc(C#N)cc1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H26N2O2/c1-27(2,3)31-26(30)24(18-20-14-16-21(19-28)17-15-20)29-25(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-17,24H,18H2,1-3H3
InChIKeyXLJOXZHUCYDZQK-UHFFFAOYSA-N
MW410.52 g/mol
LogP5.35
Rot. Bonds6

About tert-butyl 2-(benzhydrylideneamino)-3-(4-cyanophenyl)propanoate

tert-butyl 2-(benzhydrylideneamino)-3-(4-cyanophenyl)propanoate (PubChem CID 72980343) has the molecular formula C27H26N2O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is tert-butyl 2-(benzhydrylideneamino)-3-(4-cyanophenyl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-(benzhydrylideneamino)-3-(4-cyanophenyl)propanoate
PubChem CID72980343
Molecular FormulaC27H26N2O2
Molecular Weight410.52 g/mol
Exact Mass410.20
IUPAC Nametert-butyl 2-(benzhydrylideneamino)-3-(4-cyanophenyl)propanoate
SMILESCC(C)(C)OC(=O)C(Cc1ccc(C#N)cc1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H26N2O2/c1-27(2,3)31-26(30)24(18-20-14-16-21(19-28)17-15-20)29-25(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-17,24H,18H2,1-3H3
InChIKeyXLJOXZHUCYDZQK-UHFFFAOYSA-N
XLogP5.35
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.52
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(benzhydrylideneamino)-3-(4-cyano-3-fluorophenyl)propanoate
CID 87083367
tert-butyl (2S)-2-(benzhydrylideneamino)-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoate
CID 138660032
tert-butyl (2S)-2-(benzhydrylideneamino)-3-(2,3-dihydro-1H-inden-5-yl)propanoate
CID 138660301
tert-butyl 2-(benzhydrylideneamino)-3-(2-iodophenyl)propanoate
CID 74369383
tert-butyl (2R)-2-(benzhydrylideneamino)-3-dimethylsilylpropanoate
CID 174032686
(2R)-3-amino-4-(4-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 56923711
tert-butyl 2-(benzhydrylideneamino)-3-(2-pyridin-2-yl-4-pyridinyl)propanoate
CID 134907500
tert-butyl (2S)-2-(benzhydrylideneamino)-4-methoxybutanoate
CID 125473245
tert-butyl (2R)-2-(benzhydrylideneamino)hexanoate
CID 102116067
tert-butyl (2S)-2-(benzhydrylideneamino)-2-deuterio-3-phenylpropanoate
CID 101192341
tert-butyl (2S)-2-(benzhydrylideneamino)-4-methylpent-4-enoate
CID 11360059
tert-butyl 2-(benzhydrylideneamino)-4-methylpent-4-enoate
CID 11725386

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(benzhydrylideneamino)-3-(4-cyanophenyl)propanoate?
The IUPAC name of tert-butyl 2-(benzhydrylideneamino)-3-(4-cyanophenyl)propanoate (CID 72980343) is tert-butyl 2-(benzhydrylideneamino)-3-(4-cyanophenyl)propanoate.
What is the SMILES notation for tert-butyl 2-(benzhydrylideneamino)-3-(4-cyanophenyl)propanoate?
The canonical SMILES for tert-butyl 2-(benzhydrylideneamino)-3-(4-cyanophenyl)propanoate is CC(C)(C)OC(=O)C(Cc1ccc(C#N)cc1)N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl 2-(benzhydrylideneamino)-3-(4-cyanophenyl)propanoate?
The InChIKey is XLJOXZHUCYDZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O2/c1-27(2,3)31-26(30)24(18-20-14-16-21(19-28)17-15-20)29-25(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-17,24H,18H2,1-3H3.
What are the key properties of tert-butyl 2-(benzhydrylideneamino)-3-(4-cyanophenyl)propanoate?
tert-butyl 2-(benzhydrylideneamino)-3-(4-cyanophenyl)propanoate has a molecular weight of 410.52 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(benzhydrylideneamino)-3-(4-cyanophenyl)propanoate is sourced from PubChem (CID 72980343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).