propyl 4-[2-bromo-N-(cyanomethyl)anilino]-4-oxobutanoate

C15H17BrN2O3 — CID 19439602

IUPACpropyl 4-[2-bromo-N-(cyanomethyl)anilino]-4-oxobutanoate
SMILESCCCOC(=O)CCC(=O)N(CC#N)c1ccccc1Br
InChIInChI=1S/C15H17BrN2O3/c1-2-11-21-15(20)8-7-14(19)18(10-9-17)13-6-4-3-5-12(13)16/h3-6H,2,7-8,10-11H2,1H3
InChIKeyYKNUVDAKIFJIQY-UHFFFAOYSA-N
MW353.22 g/mol
LogP3.04
Rot. Bonds7

About propyl 4-[2-bromo-N-(cyanomethyl)anilino]-4-oxobutanoate

propyl 4-[2-bromo-N-(cyanomethyl)anilino]-4-oxobutanoate (PubChem CID 19439602) has the molecular formula C15H17BrN2O3 and a molecular weight of 353.22 g/mol. Its IUPAC name is propyl 4-[2-bromo-N-(cyanomethyl)anilino]-4-oxobutanoate.

Molecular Properties

Compound Namepropyl 4-[2-bromo-N-(cyanomethyl)anilino]-4-oxobutanoate
PubChem CID19439602
Molecular FormulaC15H17BrN2O3
Molecular Weight353.22 g/mol
Exact Mass352.04
IUPAC Namepropyl 4-[2-bromo-N-(cyanomethyl)anilino]-4-oxobutanoate
SMILESCCCOC(=O)CCC(=O)N(CC#N)c1ccccc1Br
InChIInChI=1S/C15H17BrN2O3/c1-2-11-21-15(20)8-7-14(19)18(10-9-17)13-6-4-3-5-12(13)16/h3-6H,2,7-8,10-11H2,1H3
InChIKeyYKNUVDAKIFJIQY-UHFFFAOYSA-N
XLogP3.04
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propyl 4-[N-(cyanomethyl)-4-fluoroanilino]-4-oxobutanoate
CID 19439312
ethyl 4-[N-(cyanomethyl)-3-methylanilino]-4-oxobutanoate
CID 19439354
ethyl 4-[N-(cyanomethyl)-4-methylsulfanylanilino]-4-oxobutanoate
CID 19439430
propyl (3R)-3-(2-bromophenyl)-3-hydroxypropanoate
CID 11694906
N-(2-bromophenyl)-2-cyano-N-methylacetamide
CID 83548486
4-O-[2-(2-bromophenyl)ethyl] 1-O-decyl butanedioate
CID 91727956
octyl 4-(N-ethylanilino)-4-oxobutanoate
CID 91710998
ethyl 2-[2-(2-oxo-2-propoxyethyl)phenyl]acetate
CID 140674199
dipropyl 4,7-dioxodecanedioate
CID 174356334
3-(2-bromo-N-propanoylanilino)propanoic acid
CID 82320597
propyl 4-(2-cyanophenyl)-4-hydroxybutanoate
CID 107936565
tert-butyl N-(2-bromophenyl)-N-prop-2-ynylcarbamate
CID 16748153

Frequently Asked Questions

What is the IUPAC name of propyl 4-[2-bromo-N-(cyanomethyl)anilino]-4-oxobutanoate?
The IUPAC name of propyl 4-[2-bromo-N-(cyanomethyl)anilino]-4-oxobutanoate (CID 19439602) is propyl 4-[2-bromo-N-(cyanomethyl)anilino]-4-oxobutanoate.
What is the SMILES notation for propyl 4-[2-bromo-N-(cyanomethyl)anilino]-4-oxobutanoate?
The canonical SMILES for propyl 4-[2-bromo-N-(cyanomethyl)anilino]-4-oxobutanoate is CCCOC(=O)CCC(=O)N(CC#N)c1ccccc1Br.
What is the InChIKey of propyl 4-[2-bromo-N-(cyanomethyl)anilino]-4-oxobutanoate?
The InChIKey is YKNUVDAKIFJIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O3/c1-2-11-21-15(20)8-7-14(19)18(10-9-17)13-6-4-3-5-12(13)16/h3-6H,2,7-8,10-11H2,1H3.
What are the key properties of propyl 4-[2-bromo-N-(cyanomethyl)anilino]-4-oxobutanoate?
propyl 4-[2-bromo-N-(cyanomethyl)anilino]-4-oxobutanoate has a molecular weight of 353.22 g/mol, XLogP of 3.04, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[2-bromo-N-(cyanomethyl)anilino]-4-oxobutanoate is sourced from PubChem (CID 19439602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).