ethyl 2-(benzhydrylideneamino)-3-[2-(bromomethyl)phenyl]propanoate

C25H24BrNO2 — CID 174437990

IUPACethyl 2-(benzhydrylideneamino)-3-[2-(bromomethyl)phenyl]propanoate
SMILESCCOC(=O)C(Cc1ccccc1CBr)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H24BrNO2/c1-2-29-25(28)23(17-21-15-9-10-16-22(21)18-26)27-24(19-11-5-3-6-12-19)20-13-7-4-8-14-20/h3-16,23H,2,17-18H2,1H3
InChIKeyLBMUGRKOLLIPMF-UHFFFAOYSA-N
MW450.38 g/mol
LogP5.59
Rot. Bonds8

About ethyl 2-(benzhydrylideneamino)-3-[2-(bromomethyl)phenyl]propanoate

ethyl 2-(benzhydrylideneamino)-3-[2-(bromomethyl)phenyl]propanoate (PubChem CID 174437990) has the molecular formula C25H24BrNO2 and a molecular weight of 450.38 g/mol. Its IUPAC name is ethyl 2-(benzhydrylideneamino)-3-[2-(bromomethyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-(benzhydrylideneamino)-3-[2-(bromomethyl)phenyl]propanoate
PubChem CID174437990
Molecular FormulaC25H24BrNO2
Molecular Weight450.38 g/mol
Exact Mass449.10
IUPAC Nameethyl 2-(benzhydrylideneamino)-3-[2-(bromomethyl)phenyl]propanoate
SMILESCCOC(=O)C(Cc1ccccc1CBr)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H24BrNO2/c1-2-29-25(28)23(17-21-15-9-10-16-22(21)18-26)27-24(19-11-5-3-6-12-19)20-13-7-4-8-14-20/h3-16,23H,2,17-18H2,1H3
InChIKeyLBMUGRKOLLIPMF-UHFFFAOYSA-N
XLogP5.59
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.38
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 2-(benzhydrylideneamino)-3-[2-(bromomethyl)phenyl]propanoate 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

methyl (2S)-2-(benzhydrylideneamino)-3-[2-[2-(bromomethyl)phenyl]phenyl]propanoate
CID 91606341
ethyl 2-(benzhydrylideneamino)pentanoate
CID 58898498
methyl (2S)-2-(benzhydrylideneamino)-3-[2-[2-(bromomethyl)phenyl]phenyl]propanoate;phosphane
CID 161376828
ethyl 2-(benzhydrylideneamino)-3-(2-methoxy-3-pyridinyl)propanoate
CID 87058701
1-[3-(bromomethyl)-2-methoxynaphthalen-1-yl]-3-iodo-2-methoxynaphthalene;ethyl 2-(benzhydrylideneamino)-3-[4-(3-iodo-2-methoxynaphthalen-1-yl)-3-methoxynaphthalen-2-yl]propanoate
CID 161316875
ethyl 2-(benzhydrylideneamino)-3-(3,4-dimethylphenyl)propanoate
CID 22507372
ethyl 2-(benzhydrylideneamino)-3-(4-nitrophenyl)propanoate
CID 11101480
methyl 2-(benzhydrylideneamino)-3-(2-chlorophenyl)propanoate
CID 10091032
tert-butyl 2-(benzhydrylideneamino)-3-(2-iodophenyl)propanoate
CID 74369383
ethyl 2-(benzhydrylideneamino)-3-(2-ethylsulfanyl-1H-indol-3-yl)propanoate
CID 10837529
ethyl 2-amino-3-(1,2-oxazol-4-yl)propanoate;ethyl 2-(benzhydrylideneamino)-3-(1,2-oxazol-4-yl)propanoate;hydrochloride
CID 157201126
ethyl 2-(benzhydrylideneamino)-3-(1-trityl-1,2,4-triazol-3-yl)propanoate
CID 90396072

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzhydrylideneamino)-3-[2-(bromomethyl)phenyl]propanoate?
The IUPAC name of ethyl 2-(benzhydrylideneamino)-3-[2-(bromomethyl)phenyl]propanoate (CID 174437990) is ethyl 2-(benzhydrylideneamino)-3-[2-(bromomethyl)phenyl]propanoate.
What is the SMILES notation for ethyl 2-(benzhydrylideneamino)-3-[2-(bromomethyl)phenyl]propanoate?
The canonical SMILES for ethyl 2-(benzhydrylideneamino)-3-[2-(bromomethyl)phenyl]propanoate is CCOC(=O)C(Cc1ccccc1CBr)N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 2-(benzhydrylideneamino)-3-[2-(bromomethyl)phenyl]propanoate?
The InChIKey is LBMUGRKOLLIPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrNO2/c1-2-29-25(28)23(17-21-15-9-10-16-22(21)18-26)27-24(19-11-5-3-6-12-19)20-13-7-4-8-14-20/h3-16,23H,2,17-18H2,1H3.
What are the key properties of ethyl 2-(benzhydrylideneamino)-3-[2-(bromomethyl)phenyl]propanoate?
ethyl 2-(benzhydrylideneamino)-3-[2-(bromomethyl)phenyl]propanoate has a molecular weight of 450.38 g/mol, XLogP of 5.59, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzhydrylideneamino)-3-[2-(bromomethyl)phenyl]propanoate is sourced from PubChem (CID 174437990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).