4-(5-acetyl-2-cyanoanilino)-N-cyclopropylbutanamide

C16H19N3O2 — CID 133456217

IUPAC4-(5-acetyl-2-cyanoanilino)-N-cyclopropylbutanamide
SMILESCC(=O)c1ccc(C#N)c(NCCCC(=O)NC2CC2)c1
InChIInChI=1S/C16H19N3O2/c1-11(20)12-4-5-13(10-17)15(9-12)18-8-2-3-16(21)19-14-6-7-14/h4-5,9,14,18H,2-3,6-8H2,1H3,(H,19,21)
InChIKeyRLIASETTWWZCIN-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.23
Rot. Bonds7

About 4-(5-acetyl-2-cyanoanilino)-N-cyclopropylbutanamide

4-(5-acetyl-2-cyanoanilino)-N-cyclopropylbutanamide (PubChem CID 133456217) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 4-(5-acetyl-2-cyanoanilino)-N-cyclopropylbutanamide.

Molecular Properties

Compound Name4-(5-acetyl-2-cyanoanilino)-N-cyclopropylbutanamide
PubChem CID133456217
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name4-(5-acetyl-2-cyanoanilino)-N-cyclopropylbutanamide
SMILESCC(=O)c1ccc(C#N)c(NCCCC(=O)NC2CC2)c1
InChIInChI=1S/C16H19N3O2/c1-11(20)12-4-5-13(10-17)15(9-12)18-8-2-3-16(21)19-14-6-7-14/h4-5,9,14,18H,2-3,6-8H2,1H3,(H,19,21)
InChIKeyRLIASETTWWZCIN-UHFFFAOYSA-N
XLogP2.23
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-cyano-2-fluoroanilino)-N-cyclopropylbutanamide
CID 78916011
4-acetyl-2-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]benzonitrile
CID 133466054
4-(3-bromo-2-cyanoanilino)-N-cyclopropylbutanamide
CID 114881181
4-acetyl-2-[2-[ethyl(methyl)amino]ethylamino]benzonitrile
CID 133442887
4-acetyl-2-[2-(2-hydroxyethoxy)ethylamino]benzonitrile
CID 133465882
4-[(3-chloro-4-cyano-2-pyridinyl)amino]-N-cyclopropylbutanamide
CID 107058013
4-acetyl-2-[2-[methyl(propan-2-yl)amino]ethylamino]benzonitrile
CID 133457332
4-[(2-cyanophenyl)sulfonylamino]-N-cyclopropylbutanamide
CID 79380052
4-acetyl-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]benzonitrile
CID 133455973
4-acetyl-2-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propylamino]benzonitrile
CID 137273757
4-acetyl-2-[(1-hydroxycyclobutyl)methylamino]benzonitrile
CID 133454658
4-acetyl-2-[(3,5-dimethylpyrazolidin-4-yl)methylamino]benzonitrile
CID 133457099

Frequently Asked Questions

What is the IUPAC name of 4-(5-acetyl-2-cyanoanilino)-N-cyclopropylbutanamide?
The IUPAC name of 4-(5-acetyl-2-cyanoanilino)-N-cyclopropylbutanamide (CID 133456217) is 4-(5-acetyl-2-cyanoanilino)-N-cyclopropylbutanamide.
What is the SMILES notation for 4-(5-acetyl-2-cyanoanilino)-N-cyclopropylbutanamide?
The canonical SMILES for 4-(5-acetyl-2-cyanoanilino)-N-cyclopropylbutanamide is CC(=O)c1ccc(C#N)c(NCCCC(=O)NC2CC2)c1.
What is the InChIKey of 4-(5-acetyl-2-cyanoanilino)-N-cyclopropylbutanamide?
The InChIKey is RLIASETTWWZCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-11(20)12-4-5-13(10-17)15(9-12)18-8-2-3-16(21)19-14-6-7-14/h4-5,9,14,18H,2-3,6-8H2,1H3,(H,19,21).
What are the key properties of 4-(5-acetyl-2-cyanoanilino)-N-cyclopropylbutanamide?
4-(5-acetyl-2-cyanoanilino)-N-cyclopropylbutanamide has a molecular weight of 285.35 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-acetyl-2-cyanoanilino)-N-cyclopropylbutanamide is sourced from PubChem (CID 133456217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).