[1-(3-acetamidoanilino)-4-cyanobutan-2-yl] acetate

C15H19N3O3 — CID 175146836

IUPAC[1-(3-acetamidoanilino)-4-cyanobutan-2-yl] acetate
SMILESCC(=O)Nc1cccc(NCC(CCC#N)OC(C)=O)c1
InChIInChI=1S/C15H19N3O3/c1-11(19)18-14-6-3-5-13(9-14)17-10-15(7-4-8-16)21-12(2)20/h3,5-6,9,15,17H,4,7,10H2,1-2H3,(H,18,19)
InChIKeyVFMILEQQGVHXOR-UHFFFAOYSA-N
MW289.34 g/mol
LogP2.29
Rot. Bonds7

About [1-(3-acetamidoanilino)-4-cyanobutan-2-yl] acetate

[1-(3-acetamidoanilino)-4-cyanobutan-2-yl] acetate (PubChem CID 175146836) has the molecular formula C15H19N3O3 and a molecular weight of 289.34 g/mol. Its IUPAC name is [1-(3-acetamidoanilino)-4-cyanobutan-2-yl] acetate.

Molecular Properties

Compound Name[1-(3-acetamidoanilino)-4-cyanobutan-2-yl] acetate
PubChem CID175146836
Molecular FormulaC15H19N3O3
Molecular Weight289.34 g/mol
Exact Mass289.14
IUPAC Name[1-(3-acetamidoanilino)-4-cyanobutan-2-yl] acetate
SMILESCC(=O)Nc1cccc(NCC(CCC#N)OC(C)=O)c1
InChIInChI=1S/C15H19N3O3/c1-11(19)18-14-6-3-5-13(9-14)17-10-15(7-4-8-16)21-12(2)20/h3,5-6,9,15,17H,4,7,10H2,1-2H3,(H,18,19)
InChIKeyVFMILEQQGVHXOR-UHFFFAOYSA-N
XLogP2.29
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(3-acetamidoanilino)-4-acetyloxybutan-2-yl] propanoate
CID 90944046
N-[3-(1-cyanopropan-2-ylamino)phenyl]acetamide
CID 60914306
N-[3-[[1-(cyanomethyl)cyclopropyl]methylamino]phenyl]acetamide
CID 65479559
N-[3-(cyanomethoxy)phenyl]acetamide
CID 43093084
2-[(3-acetamidoanilino)methyl]-3,3,3-trifluoropropanoic acid
CID 103233912
N-[3-[(2-hydroxy-3-phenoxypropyl)amino]phenyl]acetamide
CID 23325745
N-[3-[(1-hydroxycyclohexyl)methylamino]phenyl]acetamide
CID 60898504
N-[3-[(3-cyclopentyl-2-hydroxypropyl)amino]phenyl]acetamide
CID 103157101
N-[3-[(5-cyanofuran-2-yl)methylamino]phenyl]acetamide
CID 115652476
N-(3-acetamidophenyl)-2-[[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]-methylamino]acetamide
CID 51087127
N-[3-[(4-cyano-2-methylphenyl)methylamino]phenyl]acetamide
CID 114479664
N-(3-acetamidophenyl)-3-chloro-2-methylpropanamide
CID 62728455

Frequently Asked Questions

What is the IUPAC name of [1-(3-acetamidoanilino)-4-cyanobutan-2-yl] acetate?
The IUPAC name of [1-(3-acetamidoanilino)-4-cyanobutan-2-yl] acetate (CID 175146836) is [1-(3-acetamidoanilino)-4-cyanobutan-2-yl] acetate.
What is the SMILES notation for [1-(3-acetamidoanilino)-4-cyanobutan-2-yl] acetate?
The canonical SMILES for [1-(3-acetamidoanilino)-4-cyanobutan-2-yl] acetate is CC(=O)Nc1cccc(NCC(CCC#N)OC(C)=O)c1.
What is the InChIKey of [1-(3-acetamidoanilino)-4-cyanobutan-2-yl] acetate?
The InChIKey is VFMILEQQGVHXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-11(19)18-14-6-3-5-13(9-14)17-10-15(7-4-8-16)21-12(2)20/h3,5-6,9,15,17H,4,7,10H2,1-2H3,(H,18,19).
What are the key properties of [1-(3-acetamidoanilino)-4-cyanobutan-2-yl] acetate?
[1-(3-acetamidoanilino)-4-cyanobutan-2-yl] acetate has a molecular weight of 289.34 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-acetamidoanilino)-4-cyanobutan-2-yl] acetate is sourced from PubChem (CID 175146836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).