ethyl 4-[[4-bromo-5-(dimethylamino)furan-2-yl]methylideneamino]benzoate

C16H17BrN2O3 — CID 23819009

IUPACethyl 4-[[4-bromo-5-(dimethylamino)furan-2-yl]methylideneamino]benzoate
SMILESCCOC(=O)c1ccc(/N=C/c2cc(Br)c(N(C)C)o2)cc1
InChIInChI=1S/C16H17BrN2O3/c1-4-21-16(20)11-5-7-12(8-6-11)18-10-13-9-14(17)15(22-13)19(2)3/h5-10H,4H2,1-3H3/b18-10+
InChIKeyYTONOCDLNWJMKD-VCHYOVAHSA-N
MW365.23 g/mol
LogP4.04
Rot. Bonds5

About ethyl 4-[[4-bromo-5-(dimethylamino)furan-2-yl]methylideneamino]benzoate

ethyl 4-[[4-bromo-5-(dimethylamino)furan-2-yl]methylideneamino]benzoate (PubChem CID 23819009) has the molecular formula C16H17BrN2O3 and a molecular weight of 365.23 g/mol. Its IUPAC name is ethyl 4-[[4-bromo-5-(dimethylamino)furan-2-yl]methylideneamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-bromo-5-(dimethylamino)furan-2-yl]methylideneamino]benzoate
PubChem CID23819009
Molecular FormulaC16H17BrN2O3
Molecular Weight365.23 g/mol
Exact Mass364.04
IUPAC Nameethyl 4-[[4-bromo-5-(dimethylamino)furan-2-yl]methylideneamino]benzoate
SMILESCCOC(=O)c1ccc(/N=C/c2cc(Br)c(N(C)C)o2)cc1
InChIInChI=1S/C16H17BrN2O3/c1-4-21-16(20)11-5-7-12(8-6-11)18-10-13-9-14(17)15(22-13)19(2)3/h5-10H,4H2,1-3H3/b18-10+
InChIKeyYTONOCDLNWJMKD-VCHYOVAHSA-N
XLogP4.04
TPSA55.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.23
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]benzoate
CID 1286584
ethyl 4-[(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]benzoate
CID 1237452
ethyl 4-[(4-ethoxyphenyl)methylideneamino]benzoate
CID 767234
ethyl 4-[(3,4-dihydroxyphenyl)methylideneamino]benzoate
CID 3416784
ethyl 4-[(2-hydroxy-3-iodo-5-methylphenyl)methylideneamino]benzoate
CID 4095582
ethyl 4-[(5-bromo-2-hydroxy-1H-indol-3-yl)methylideneamino]benzoate
CID 137006345
ethyl 4-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]amino]benzoate
CID 102311285
ethyl 4-[5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]furan-2-yl]benzoate
CID 4591077
ethyl 4-[(2-methanehydrazonoylhydrazinyl)methylideneamino]benzoate
CID 57360950
ethyl 4-[[2-hydroxy-4-[(4-methoxyphenyl)diazenyl]phenyl]methylideneamino]benzoate
CID 3578140
ethyl 4-[(2,4-dichloro-6-methoxyphenyl)methylideneamino]benzoate
CID 4863389
propyl 4-[(4-bromophenyl)methylideneamino]benzoate
CID 2243695

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-bromo-5-(dimethylamino)furan-2-yl]methylideneamino]benzoate?
The IUPAC name of ethyl 4-[[4-bromo-5-(dimethylamino)furan-2-yl]methylideneamino]benzoate (CID 23819009) is ethyl 4-[[4-bromo-5-(dimethylamino)furan-2-yl]methylideneamino]benzoate.
What is the SMILES notation for ethyl 4-[[4-bromo-5-(dimethylamino)furan-2-yl]methylideneamino]benzoate?
The canonical SMILES for ethyl 4-[[4-bromo-5-(dimethylamino)furan-2-yl]methylideneamino]benzoate is CCOC(=O)c1ccc(/N=C/c2cc(Br)c(N(C)C)o2)cc1.
What is the InChIKey of ethyl 4-[[4-bromo-5-(dimethylamino)furan-2-yl]methylideneamino]benzoate?
The InChIKey is YTONOCDLNWJMKD-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H17BrN2O3/c1-4-21-16(20)11-5-7-12(8-6-11)18-10-13-9-14(17)15(22-13)19(2)3/h5-10H,4H2,1-3H3/b18-10+.
What are the key properties of ethyl 4-[[4-bromo-5-(dimethylamino)furan-2-yl]methylideneamino]benzoate?
ethyl 4-[[4-bromo-5-(dimethylamino)furan-2-yl]methylideneamino]benzoate has a molecular weight of 365.23 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-bromo-5-(dimethylamino)furan-2-yl]methylideneamino]benzoate is sourced from PubChem (CID 23819009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).