ethyl 2-(4-bromoanilino)-4-phenylbut-3-ynoate

C18H16BrNO2 — CID 102133989

IUPACethyl 2-(4-bromoanilino)-4-phenylbut-3-ynoate
SMILESCCOC(=O)C(C#Cc1ccccc1)Nc1ccc(Br)cc1
InChIInChI=1S/C18H16BrNO2/c1-2-22-18(21)17(13-8-14-6-4-3-5-7-14)20-16-11-9-15(19)10-12-16/h3-7,9-12,17,20H,2H2,1H3
InChIKeyNLWFYTKFPKUMLT-UHFFFAOYSA-N
MW358.24 g/mol
LogP3.84
Rot. Bonds4

About ethyl 2-(4-bromoanilino)-4-phenylbut-3-ynoate

ethyl 2-(4-bromoanilino)-4-phenylbut-3-ynoate (PubChem CID 102133989) has the molecular formula C18H16BrNO2 and a molecular weight of 358.24 g/mol. Its IUPAC name is ethyl 2-(4-bromoanilino)-4-phenylbut-3-ynoate.

Molecular Properties

Compound Nameethyl 2-(4-bromoanilino)-4-phenylbut-3-ynoate
PubChem CID102133989
Molecular FormulaC18H16BrNO2
Molecular Weight358.24 g/mol
Exact Mass357.04
IUPAC Nameethyl 2-(4-bromoanilino)-4-phenylbut-3-ynoate
SMILESCCOC(=O)C(C#Cc1ccccc1)Nc1ccc(Br)cc1
InChIInChI=1S/C18H16BrNO2/c1-2-22-18(21)17(13-8-14-6-4-3-5-7-14)20-16-11-9-15(19)10-12-16/h3-7,9-12,17,20H,2H2,1H3
InChIKeyNLWFYTKFPKUMLT-UHFFFAOYSA-N
XLogP3.84
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.24
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-[[(2-amino-5-bromophenyl)-phenylmethyl]amino]acetate
CID 2769706
Ethyl 2-[[[5-bromo-2-(3-morpholin-4-ylpropanoylamino)phenyl]-phenylmethyl]amino]acetate
CID 2870485
Methyl 2-(((5-bromo-2-(3-morpholinopropanamido)phenyl)(phenyl)methyl)amino)acetate
CID 2870482
Ethyl 2-[[(2-acetamido-5-bromophenyl)-phenylmethyl]amino]acetate
CID 2862045
Ethyl 2-(((5-bromo-2-((ethoxycarbonyl)amino)phenyl)(phenyl)methyl)amino)acetate
CID 2870262
Methyl 2-[[(2-acetamido-5-bromophenyl)-phenylmethyl]amino]acetate
CID 2870391
Ethyl [(4-bromophenyl)amino]acetate
CID 302643
Diethyl[(4-bromophenyl)amino]propanedioate
CID 246650
Alanine, N-(4-bromophenyl)-, ethyl ester
CID 13532088
ethyl (2S)-2-(4-phenylanilino)propanoate
CID 57300863
Methyl 2-{[4-bromo-3-(trifluoromethyl)phenyl]amino}acetate
CID 40044612
1-Phenylprop-2-ynyl 2-(4-bromo-2-fluoroanilino)-3-methylbutanoate
CID 53861309

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromoanilino)-4-phenylbut-3-ynoate?
The IUPAC name of ethyl 2-(4-bromoanilino)-4-phenylbut-3-ynoate (CID 102133989) is ethyl 2-(4-bromoanilino)-4-phenylbut-3-ynoate.
What is the SMILES notation for ethyl 2-(4-bromoanilino)-4-phenylbut-3-ynoate?
The canonical SMILES for ethyl 2-(4-bromoanilino)-4-phenylbut-3-ynoate is CCOC(=O)C(C#Cc1ccccc1)Nc1ccc(Br)cc1.
What is the InChIKey of ethyl 2-(4-bromoanilino)-4-phenylbut-3-ynoate?
The InChIKey is NLWFYTKFPKUMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNO2/c1-2-22-18(21)17(13-8-14-6-4-3-5-7-14)20-16-11-9-15(19)10-12-16/h3-7,9-12,17,20H,2H2,1H3.
What are the key properties of ethyl 2-(4-bromoanilino)-4-phenylbut-3-ynoate?
ethyl 2-(4-bromoanilino)-4-phenylbut-3-ynoate has a molecular weight of 358.24 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromoanilino)-4-phenylbut-3-ynoate is sourced from PubChem (CID 102133989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).