methyl 4-(benzhydrylideneamino)-4-phenylbutanoate

C24H23NO2 — CID 164888119

IUPACmethyl 4-(benzhydrylideneamino)-4-phenylbutanoate
SMILESCOC(=O)CCC(N=C(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C24H23NO2/c1-27-23(26)18-17-22(19-11-5-2-6-12-19)25-24(20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16,22H,17-18H2,1H3
InChIKeyJZMQAOKEFVLUBT-UHFFFAOYSA-N
MW357.45 g/mol
LogP5.22
Rot. Bonds7

About methyl 4-(benzhydrylideneamino)-4-phenylbutanoate

methyl 4-(benzhydrylideneamino)-4-phenylbutanoate (PubChem CID 164888119) has the molecular formula C24H23NO2 and a molecular weight of 357.45 g/mol. Its IUPAC name is methyl 4-(benzhydrylideneamino)-4-phenylbutanoate.

Molecular Properties

Compound Namemethyl 4-(benzhydrylideneamino)-4-phenylbutanoate
PubChem CID164888119
Molecular FormulaC24H23NO2
Molecular Weight357.45 g/mol
Exact Mass357.17
IUPAC Namemethyl 4-(benzhydrylideneamino)-4-phenylbutanoate
SMILESCOC(=O)CCC(N=C(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C24H23NO2/c1-27-23(26)18-17-22(19-11-5-2-6-12-19)25-24(20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16,22H,17-18H2,1H3
InChIKeyJZMQAOKEFVLUBT-UHFFFAOYSA-N
XLogP5.22
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.45
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 4-(benzhydrylideneamino)-4-phenylbutanoate 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 2-(benzhydrylideneamino)-3-(4-fluorophenyl)propanoate
CID 72791760
Methyl 2-phenyl-2-[(phenylmethylene)amino]acetate
CID 3714052
Rac-methyl-n-(diphenylmethylene)phenylalaninate
CID 11142452
methyl N-benzhydrylidenephenylglycinate
CID 11151629
tert-butyl (2S)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)propanoate
CID 11304230
Ethyl 2-(benzhydrylideneamino)-2-[4-(trifluoromethyl)phenyl]acetate
CID 101131683
Methyl (s)-2-[(2-fluoro-2,2-diphenylethylidene)-amino]-3-phenylpropanoate
CID 129750126
methyl (2S,3R)-2-(benzhydrylideneamino)-3-(3-fluorophenyl)-3-(prop-2-enylideneamino)propanoate
CID 134938870
methyl (2S,3R)-2-(benzhydrylideneamino)-3-(2-fluorophenyl)-3-(prop-2-enylideneamino)propanoate
CID 134938871
methyl (3R,4R)-4-(benzhydrylideneamino)-2-methylidene-3-phenyl-4-[4-(trifluoromethyl)phenyl]butanoate
CID 155931347
Methyl 3-((diphenylmethylene)amino)-3-(4-(trifluoromethyl)phenyl)propanoate
CID 164888032
Methyl 3-((diphenylmethylene)amino)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoate
CID 164888057

Frequently Asked Questions

What is the IUPAC name of methyl 4-(benzhydrylideneamino)-4-phenylbutanoate?
The IUPAC name of methyl 4-(benzhydrylideneamino)-4-phenylbutanoate (CID 164888119) is methyl 4-(benzhydrylideneamino)-4-phenylbutanoate.
What is the SMILES notation for methyl 4-(benzhydrylideneamino)-4-phenylbutanoate?
The canonical SMILES for methyl 4-(benzhydrylideneamino)-4-phenylbutanoate is COC(=O)CCC(N=C(c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 4-(benzhydrylideneamino)-4-phenylbutanoate?
The InChIKey is JZMQAOKEFVLUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO2/c1-27-23(26)18-17-22(19-11-5-2-6-12-19)25-24(20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16,22H,17-18H2,1H3.
What are the key properties of methyl 4-(benzhydrylideneamino)-4-phenylbutanoate?
methyl 4-(benzhydrylideneamino)-4-phenylbutanoate has a molecular weight of 357.45 g/mol, XLogP of 5.22, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(benzhydrylideneamino)-4-phenylbutanoate is sourced from PubChem (CID 164888119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).