(2S)-2-[1-(5-cyano-1-benzofuran-2-yl)ethylamino]-3-methylbutanamide

C16H19N3O2 — CID 67603844

IUPAC(2S)-2-[1-(5-cyano-1-benzofuran-2-yl)ethylamino]-3-methylbutanamide
SMILESCC(NC(C(N)=O)C(C)C)c1cc2cc(C#N)ccc2o1
InChIInChI=1S/C16H19N3O2/c1-9(2)15(16(18)20)19-10(3)14-7-12-6-11(8-17)4-5-13(12)21-14/h4-7,9-10,15,19H,1-3H3,(H2,18,20)
InChIKeyMYOZSTOUVPCTOS-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.46
Rot. Bonds5

About (2S)-2-[1-(5-cyano-1-benzofuran-2-yl)ethylamino]-3-methylbutanamide

(2S)-2-[1-(5-cyano-1-benzofuran-2-yl)ethylamino]-3-methylbutanamide (PubChem CID 67603844) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is (2S)-2-[1-(5-cyano-1-benzofuran-2-yl)ethylamino]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-[1-(5-cyano-1-benzofuran-2-yl)ethylamino]-3-methylbutanamide
PubChem CID67603844
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name(2S)-2-[1-(5-cyano-1-benzofuran-2-yl)ethylamino]-3-methylbutanamide
SMILESCC(NC(C(N)=O)C(C)C)c1cc2cc(C#N)ccc2o1
InChIInChI=1S/C16H19N3O2/c1-9(2)15(16(18)20)19-10(3)14-7-12-6-11(8-17)4-5-13(12)21-14/h4-7,9-10,15,19H,1-3H3,(H2,18,20)
InChIKeyMYOZSTOUVPCTOS-UHFFFAOYSA-N
XLogP2.46
TPSA92.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-chloro-4-cyanoanilino)-3-methylbutanamide
CID 106345598
2-(2-bromo-4-cyanoanilino)-3-methylbutanamide
CID 106345596
[(5-cyano-1-benzofuran-2-yl)methylideneamino]urea
CID 86026614
trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(1R)-1-(5-cyano-1-benzofuran-2-yl)ethyl]cyclopropane-1-carboxamide
CID 135378118
(2S)-2-[(5-cyano-2-pyridinyl)amino]-3-methylbutanamide
CID 97236005
4-[1-(1-benzofuran-2-yl)ethylamino]-3-fluorobenzonitrile
CID 78980854
(5-cyano-1-benzofuran-2-yl)boronic acid
CID 66787891
3-methyl-2-[1-(2,4,5-trimethylphenyl)ethylamino]butanamide
CID 106344280
2-(4-amino-2-cyanoanilino)-3-methylbutanamide
CID 106343969
(2S)-2-amino-3-methyl-N-[1-(5-nitro-1-benzofuran-2-yl)ethyl]butanamide;hydrochloride
CID 18655126
2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]carbamoylamino]propanediamide
CID 94056544
N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]but-3-yn-2-amine
CID 114414981

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(5-cyano-1-benzofuran-2-yl)ethylamino]-3-methylbutanamide?
The IUPAC name of (2S)-2-[1-(5-cyano-1-benzofuran-2-yl)ethylamino]-3-methylbutanamide (CID 67603844) is (2S)-2-[1-(5-cyano-1-benzofuran-2-yl)ethylamino]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-[1-(5-cyano-1-benzofuran-2-yl)ethylamino]-3-methylbutanamide?
The canonical SMILES for (2S)-2-[1-(5-cyano-1-benzofuran-2-yl)ethylamino]-3-methylbutanamide is CC(NC(C(N)=O)C(C)C)c1cc2cc(C#N)ccc2o1.
What is the InChIKey of (2S)-2-[1-(5-cyano-1-benzofuran-2-yl)ethylamino]-3-methylbutanamide?
The InChIKey is MYOZSTOUVPCTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-9(2)15(16(18)20)19-10(3)14-7-12-6-11(8-17)4-5-13(12)21-14/h4-7,9-10,15,19H,1-3H3,(H2,18,20).
What are the key properties of (2S)-2-[1-(5-cyano-1-benzofuran-2-yl)ethylamino]-3-methylbutanamide?
(2S)-2-[1-(5-cyano-1-benzofuran-2-yl)ethylamino]-3-methylbutanamide has a molecular weight of 285.35 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(5-cyano-1-benzofuran-2-yl)ethylamino]-3-methylbutanamide is sourced from PubChem (CID 67603844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).