methyl 3-(benzhydrylideneamino)-3-(2,5-dimethylphenyl)propanoate

C25H25NO2 — CID 164888036

IUPACmethyl 3-(benzhydrylideneamino)-3-(2,5-dimethylphenyl)propanoate
SMILESCOC(=O)CC(N=C(c1ccccc1)c1ccccc1)c1cc(C)ccc1C
InChIInChI=1S/C25H25NO2/c1-18-14-15-19(2)22(16-18)23(17-24(27)28-3)26-25(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-16,23H,17H2,1-3H3
InChIKeyUDOQQSHWAYWBGD-UHFFFAOYSA-N
MW371.48 g/mol
LogP5.45
Rot. Bonds6

About methyl 3-(benzhydrylideneamino)-3-(2,5-dimethylphenyl)propanoate

methyl 3-(benzhydrylideneamino)-3-(2,5-dimethylphenyl)propanoate (PubChem CID 164888036) has the molecular formula C25H25NO2 and a molecular weight of 371.48 g/mol. Its IUPAC name is methyl 3-(benzhydrylideneamino)-3-(2,5-dimethylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(benzhydrylideneamino)-3-(2,5-dimethylphenyl)propanoate
PubChem CID164888036
Molecular FormulaC25H25NO2
Molecular Weight371.48 g/mol
Exact Mass371.19
IUPAC Namemethyl 3-(benzhydrylideneamino)-3-(2,5-dimethylphenyl)propanoate
SMILESCOC(=O)CC(N=C(c1ccccc1)c1ccccc1)c1cc(C)ccc1C
InChIInChI=1S/C25H25NO2/c1-18-14-15-19(2)22(16-18)23(17-24(27)28-3)26-25(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-16,23H,17H2,1-3H3
InChIKeyUDOQQSHWAYWBGD-UHFFFAOYSA-N
XLogP5.45
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.48
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Rac-methyl-n-(diphenylmethylene)phenylalaninate
CID 11142452
methyl N-benzhydrylidenephenylglycinate
CID 11151629
Methyl 3-((diphenylmethylene)amino)-3-(4-(trifluoromethyl)phenyl)propanoate
CID 164888032
Methyl 3-((diphenylmethylene)amino)-4-(2,4,5-trifluorophenyl)butanoate
CID 164888169
Methyl 2-(benzhydrylideneamino)-2-[4-(trifluoromethyl)phenyl]acetate
CID 177855734
Benzeneacetic acid, alpha-[(diphenylmethylene)amino]-, ethyl ester
CID 6426031
Tert-butyl 2-(benzhydrylideneamino)-3-(4-methylphenyl)propanoate
CID 134976412
Methyl 3-((diphenylmethylene)amino)-3,3-diphenylpropanoate
CID 164888086
Methyl 4,5-diphenyl-3,4-dihydro-2H-pyrrole-3-carboxylate
CID 12940310
tert-butyl (2S)-2-(benzhydrylideneamino)-3-(2-fluoro-4,6-dimethylphenyl)propanoate
CID 134583900
Tert-butyl 2-(benzhydrylideneamino)-3-(2-fluoro-4,6-dimethylphenyl)propanoate
CID 134583902
Methyl 3-[bis(4-methylphenyl)methylideneamino]-3-(4-fluorophenyl)propanoate
CID 165177406

Frequently Asked Questions

What is the IUPAC name of methyl 3-(benzhydrylideneamino)-3-(2,5-dimethylphenyl)propanoate?
The IUPAC name of methyl 3-(benzhydrylideneamino)-3-(2,5-dimethylphenyl)propanoate (CID 164888036) is methyl 3-(benzhydrylideneamino)-3-(2,5-dimethylphenyl)propanoate.
What is the SMILES notation for methyl 3-(benzhydrylideneamino)-3-(2,5-dimethylphenyl)propanoate?
The canonical SMILES for methyl 3-(benzhydrylideneamino)-3-(2,5-dimethylphenyl)propanoate is COC(=O)CC(N=C(c1ccccc1)c1ccccc1)c1cc(C)ccc1C.
What is the InChIKey of methyl 3-(benzhydrylideneamino)-3-(2,5-dimethylphenyl)propanoate?
The InChIKey is UDOQQSHWAYWBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO2/c1-18-14-15-19(2)22(16-18)23(17-24(27)28-3)26-25(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-16,23H,17H2,1-3H3.
What are the key properties of methyl 3-(benzhydrylideneamino)-3-(2,5-dimethylphenyl)propanoate?
methyl 3-(benzhydrylideneamino)-3-(2,5-dimethylphenyl)propanoate has a molecular weight of 371.48 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(benzhydrylideneamino)-3-(2,5-dimethylphenyl)propanoate is sourced from PubChem (CID 164888036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).