ethyl 4-[[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]benzoate

C21H24N2O4 — CID 94832120

IUPACethyl 4-[[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]benzoate
SMILESCCOC(=O)c1ccc(/N=C/c2ccc(OCC(=O)NC(C)C)cc2)cc1
InChIInChI=1S/C21H24N2O4/c1-4-26-21(25)17-7-9-18(10-8-17)22-13-16-5-11-19(12-6-16)27-14-20(24)23-15(2)3/h5-13,15H,4,14H2,1-3H3,(H,23,24)/b22-13+
InChIKeyOCKACAWHFDQREA-LPYMAVHISA-N
MW368.43 g/mol
LogP3.52
Rot. Bonds8

About ethyl 4-[[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]benzoate

ethyl 4-[[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]benzoate (PubChem CID 94832120) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is ethyl 4-[[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]benzoate
PubChem CID94832120
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Nameethyl 4-[[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]benzoate
SMILESCCOC(=O)c1ccc(/N=C/c2ccc(OCC(=O)NC(C)C)cc2)cc1
InChIInChI=1S/C21H24N2O4/c1-4-26-21(25)17-7-9-18(10-8-17)22-13-16-5-11-19(12-6-16)27-14-20(24)23-15(2)3/h5-13,15H,4,14H2,1-3H3,(H,23,24)/b22-13+
InChIKeyOCKACAWHFDQREA-LPYMAVHISA-N
XLogP3.52
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(4-ethoxyphenyl)methylideneamino]benzoate
CID 767234
ethyl 4-[[4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzoate
CID 94832125
3-[4-[(4-propoxyphenyl)methylideneamino]benzoyl]oxypropyl 4-[(4-propoxyphenyl)methylideneamino]benzoate
CID 102594777
ethyl 4-[2-[2-[2-(4-methylphenoxy)acetyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 4932618
ethyl 4-[(3,4-dihydroxyphenyl)methylideneamino]benzoate
CID 3416784
[2-oxo-2-(propan-2-ylamino)ethyl] 4-(2-methylpropoxy)benzoate
CID 2680608
N-[4-[(4-ethoxyphenyl)methylideneamino]phenyl]propanamide
CID 835020
methyl 4-[(4-dodecoxyphenyl)methylideneamino]benzoate
CID 102441391
N'-[(E)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-N-propan-2-ylpropanediamide
CID 94863681
2-(2-ethoxyethoxy)ethyl 4-[(4-octoxyphenyl)iminomethyl]benzoate
CID 101349511
ethyl 4-[2-[2-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 17227305
propyl 4-[(4-phenylmethoxyphenyl)methylideneamino]benzoate
CID 4504442

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]benzoate?
The IUPAC name of ethyl 4-[[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]benzoate (CID 94832120) is ethyl 4-[[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]benzoate.
What is the SMILES notation for ethyl 4-[[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]benzoate?
The canonical SMILES for ethyl 4-[[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]benzoate is CCOC(=O)c1ccc(/N=C/c2ccc(OCC(=O)NC(C)C)cc2)cc1.
What is the InChIKey of ethyl 4-[[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]benzoate?
The InChIKey is OCKACAWHFDQREA-LPYMAVHISA-N. The full InChI is InChI=1S/C21H24N2O4/c1-4-26-21(25)17-7-9-18(10-8-17)22-13-16-5-11-19(12-6-16)27-14-20(24)23-15(2)3/h5-13,15H,4,14H2,1-3H3,(H,23,24)/b22-13+.
What are the key properties of ethyl 4-[[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]benzoate?
ethyl 4-[[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]benzoate has a molecular weight of 368.43 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]benzoate is sourced from PubChem (CID 94832120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).