ethyl 3-[(3-bromobenzoyl)amino]-4-imidazol-1-ylbenzoate

C19H16BrN3O3 — CID 4291888

IUPACethyl 3-[(3-bromobenzoyl)amino]-4-imidazol-1-ylbenzoate
SMILESCCOC(=O)c1ccc(-n2ccnc2)c(NC(=O)c2cccc(Br)c2)c1
InChIInChI=1S/C19H16BrN3O3/c1-2-26-19(25)14-6-7-17(23-9-8-21-12-23)16(11-14)22-18(24)13-4-3-5-15(20)10-13/h3-12H,2H2,1H3,(H,22,24)
InChIKeyUEEULDPGEFQRJP-UHFFFAOYSA-N
MW414.26 g/mol
LogP4.06
Rot. Bonds5

About ethyl 3-[(3-bromobenzoyl)amino]-4-imidazol-1-ylbenzoate

ethyl 3-[(3-bromobenzoyl)amino]-4-imidazol-1-ylbenzoate (PubChem CID 4291888) has the molecular formula C19H16BrN3O3 and a molecular weight of 414.26 g/mol. Its IUPAC name is ethyl 3-[(3-bromobenzoyl)amino]-4-imidazol-1-ylbenzoate.

Molecular Properties

Compound Nameethyl 3-[(3-bromobenzoyl)amino]-4-imidazol-1-ylbenzoate
PubChem CID4291888
Molecular FormulaC19H16BrN3O3
Molecular Weight414.26 g/mol
Exact Mass413.04
IUPAC Nameethyl 3-[(3-bromobenzoyl)amino]-4-imidazol-1-ylbenzoate
SMILESCCOC(=O)c1ccc(-n2ccnc2)c(NC(=O)c2cccc(Br)c2)c1
InChIInChI=1S/C19H16BrN3O3/c1-2-26-19(25)14-6-7-17(23-9-8-21-12-23)16(11-14)22-18(24)13-4-3-5-15(20)10-13/h3-12H,2H2,1H3,(H,22,24)
InChIKeyUEEULDPGEFQRJP-UHFFFAOYSA-N
XLogP4.06
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.26
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[({[1-(2-phenylethyl)-1H-imidazol-2-yl]thio}acetyl)amino]benzoate
CID 1318941
Ethyl 4-[[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate
CID 4361060
Ethyl 3-[(4-tert-butylbenzoyl)amino]-4-imidazol-1-ylbenzoate
CID 5055844
Methyl 4-[[3-[(3-bromophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzoate
CID 44157115
Methyl 4-[[3-[(2-bromophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzoate
CID 44157194
Methyl 4-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzoate
CID 44158378
Ethyl 3-[(4-chlorobenzoyl)amino]-4-imidazol-1-ylbenzoate
CID 4158789
Nampt-IN-7
CID 47039945
Ethyl 4-imidazol-1-yl-3-[(2-phenylpyrimidine-5-carbonyl)amino]benzoate
CID 73346612
Ethyl 4-(11-imidazol-1-ylundecylamino)benzoate
CID 44279084
ethyl 3-amino-4-(1H-imidazol-1-yl)benzoate
CID 3864535
ethyl 4-(2-((1-(2,3-dimethylphenyl)-1H-imidazol-2-yl)thio)acetamido)benzoate
CID 3405329

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-bromobenzoyl)amino]-4-imidazol-1-ylbenzoate?
The IUPAC name of ethyl 3-[(3-bromobenzoyl)amino]-4-imidazol-1-ylbenzoate (CID 4291888) is ethyl 3-[(3-bromobenzoyl)amino]-4-imidazol-1-ylbenzoate.
What is the SMILES notation for ethyl 3-[(3-bromobenzoyl)amino]-4-imidazol-1-ylbenzoate?
The canonical SMILES for ethyl 3-[(3-bromobenzoyl)amino]-4-imidazol-1-ylbenzoate is CCOC(=O)c1ccc(-n2ccnc2)c(NC(=O)c2cccc(Br)c2)c1.
What is the InChIKey of ethyl 3-[(3-bromobenzoyl)amino]-4-imidazol-1-ylbenzoate?
The InChIKey is UEEULDPGEFQRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN3O3/c1-2-26-19(25)14-6-7-17(23-9-8-21-12-23)16(11-14)22-18(24)13-4-3-5-15(20)10-13/h3-12H,2H2,1H3,(H,22,24).
What are the key properties of ethyl 3-[(3-bromobenzoyl)amino]-4-imidazol-1-ylbenzoate?
ethyl 3-[(3-bromobenzoyl)amino]-4-imidazol-1-ylbenzoate has a molecular weight of 414.26 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-bromobenzoyl)amino]-4-imidazol-1-ylbenzoate is sourced from PubChem (CID 4291888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).