ethyl 2-(benzhydrylideneamino)-2-methylpentanoate

C21H25NO2 — CID 178012023

IUPACethyl 2-(benzhydrylideneamino)-2-methylpentanoate
SMILESCCCC(C)(N=C(c1ccccc1)c1ccccc1)C(=O)OCC
InChIInChI=1S/C21H25NO2/c1-4-16-21(3,20(23)24-5-2)22-19(17-12-8-6-9-13-17)18-14-10-7-11-15-18/h6-15H,4-5,16H2,1-3H3
InChIKeyFHWIFEDBCYILMN-UHFFFAOYSA-N
MW323.44 g/mol
LogP4.65
Rot. Bonds7

About ethyl 2-(benzhydrylideneamino)-2-methylpentanoate

ethyl 2-(benzhydrylideneamino)-2-methylpentanoate (PubChem CID 178012023) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is ethyl 2-(benzhydrylideneamino)-2-methylpentanoate.

Molecular Properties

Compound Nameethyl 2-(benzhydrylideneamino)-2-methylpentanoate
PubChem CID178012023
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Nameethyl 2-(benzhydrylideneamino)-2-methylpentanoate
SMILESCCCC(C)(N=C(c1ccccc1)c1ccccc1)C(=O)OCC
InChIInChI=1S/C21H25NO2/c1-4-16-21(3,20(23)24-5-2)22-19(17-12-8-6-9-13-17)18-14-10-7-11-15-18/h6-15H,4-5,16H2,1-3H3
InChIKeyFHWIFEDBCYILMN-UHFFFAOYSA-N
XLogP4.65
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 54.65
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

ethyl 2-[[methoxy(phenyl)methylidene]amino]-2-methylpropanoate
CID 101035692
ethyl (2S)-2-bromo-2-methyl-3-oxo-3-phenylpropanoate
CID 101364316
ethyl (2S)-2-hydroxy-2-methyl-3-oxo-3-phenylpropanoate
CID 131869499
3-O-benzyl 1-O-ethyl 2,2-dipropylpropanedioate
CID 175178749
ethyl 2,2,3-trimethyl-4-oxo-4-phenylbutanoate
CID 101353023
tert-butyl 2-(benzhydrylideneamino)-2-propylhex-4-enoate
CID 174708236
ethyl 2-fluoro-2-methyl-4-oxo-4-phenylbutanoate
CID 175710484
ethyl 2-hydroxy-2-phenylmethoxypropanoate
CID 18454908
diethyl (Z)-4-(benzhydrylideneamino)-4-(2-methylpropyl)pent-2-enedioate
CID 10895102
5-O-ethyl 1-O-methyl (E)-2-(benzhydrylideneamino)-4,4-dimethylpent-2-enedioate
CID 177399381
diethyl 2-azido-2-phenylpropanedioate
CID 14066098
ethyl 2-(benzhydrylideneamino)pentanoate
CID 58898498

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzhydrylideneamino)-2-methylpentanoate?
The IUPAC name of ethyl 2-(benzhydrylideneamino)-2-methylpentanoate (CID 178012023) is ethyl 2-(benzhydrylideneamino)-2-methylpentanoate.
What is the SMILES notation for ethyl 2-(benzhydrylideneamino)-2-methylpentanoate?
The canonical SMILES for ethyl 2-(benzhydrylideneamino)-2-methylpentanoate is CCCC(C)(N=C(c1ccccc1)c1ccccc1)C(=O)OCC.
What is the InChIKey of ethyl 2-(benzhydrylideneamino)-2-methylpentanoate?
The InChIKey is FHWIFEDBCYILMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2/c1-4-16-21(3,20(23)24-5-2)22-19(17-12-8-6-9-13-17)18-14-10-7-11-15-18/h6-15H,4-5,16H2,1-3H3.
What are the key properties of ethyl 2-(benzhydrylideneamino)-2-methylpentanoate?
ethyl 2-(benzhydrylideneamino)-2-methylpentanoate has a molecular weight of 323.44 g/mol, XLogP of 4.65, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzhydrylideneamino)-2-methylpentanoate is sourced from PubChem (CID 178012023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).