N-[(2S)-1-[4-(cyanomethyl)anilino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide

C18H19N3O3 — CID 9259995

IUPACN-[(2S)-1-[4-(cyanomethyl)anilino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
SMILESCC(C)[C@H](NC(=O)c1ccco1)C(=O)Nc1ccc(CC#N)cc1
InChIInChI=1S/C18H19N3O3/c1-12(2)16(21-17(22)15-4-3-11-24-15)18(23)20-14-7-5-13(6-8-14)9-10-19/h3-8,11-12,16H,9H2,1-2H3,(H,20,23)(H,21,22)/t16-/m0/s1
InChIKeyORPMOFQYYOIGLZ-INIZCTEOSA-N
MW325.37 g/mol
LogP2.74
Rot. Bonds6

About N-[(2S)-1-[4-(cyanomethyl)anilino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide

N-[(2S)-1-[4-(cyanomethyl)anilino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide (PubChem CID 9259995) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is N-[(2S)-1-[4-(cyanomethyl)anilino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-(cyanomethyl)anilino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
PubChem CID9259995
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC NameN-[(2S)-1-[4-(cyanomethyl)anilino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
SMILESCC(C)[C@H](NC(=O)c1ccco1)C(=O)Nc1ccc(CC#N)cc1
InChIInChI=1S/C18H19N3O3/c1-12(2)16(21-17(22)15-4-3-11-24-15)18(23)20-14-7-5-13(6-8-14)9-10-19/h3-8,11-12,16H,9H2,1-2H3,(H,20,23)(H,21,22)/t16-/m0/s1
InChIKeyORPMOFQYYOIGLZ-INIZCTEOSA-N
XLogP2.74
TPSA95.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(2S)-1-[4-(cyanomethyl)anilino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide with MolForge

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Related Compounds

N-[(2S)-3-methyl-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]furan-2-carboxamide
CID 7611111
methyl 2-[[2-[4-[[2-(furan-2-carbonylamino)-3-methylbutanoyl]amino]phenyl]acetyl]amino]acetate
CID 55781658
4-tert-butyl-N-[1-[4-(cyanomethyl)anilino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55387870
2-(benzylcarbamoylamino)-N-[4-(cyanomethyl)phenyl]-3-methylbutanamide
CID 55544264
N-[1-(3-hydroxyanilino)-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 78783328
N-[(2S)-3-methyl-1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]furan-2-carboxamide
CID 9138688
N-[3-methyl-1-oxo-1-(4-piperidin-1-ylanilino)butan-2-yl]furan-2-carboxamide
CID 42908988
N-[1-[3-[(dimethylamino)methyl]anilino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 86931910
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 7566259
N-[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl]furan-2-carboxamide
CID 2534154
N-[(2S)-1-[4-(2-chlorophenoxy)anilino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 24533663
N-[(2R)-1-anilino-1-oxopropan-2-yl]furan-2-carboxamide
CID 42561606

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(cyanomethyl)anilino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide?
The IUPAC name of N-[(2S)-1-[4-(cyanomethyl)anilino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide (CID 9259995) is N-[(2S)-1-[4-(cyanomethyl)anilino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[4-(cyanomethyl)anilino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[4-(cyanomethyl)anilino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide is CC(C)[C@H](NC(=O)c1ccco1)C(=O)Nc1ccc(CC#N)cc1.
What is the InChIKey of N-[(2S)-1-[4-(cyanomethyl)anilino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide?
The InChIKey is ORPMOFQYYOIGLZ-INIZCTEOSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-12(2)16(21-17(22)15-4-3-11-24-15)18(23)20-14-7-5-13(6-8-14)9-10-19/h3-8,11-12,16H,9H2,1-2H3,(H,20,23)(H,21,22)/t16-/m0/s1.
What are the key properties of N-[(2S)-1-[4-(cyanomethyl)anilino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide?
N-[(2S)-1-[4-(cyanomethyl)anilino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide has a molecular weight of 325.37 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-(cyanomethyl)anilino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide is sourced from PubChem (CID 9259995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).