(2S)-N-[4-(cyanomethyl)phenyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide

C20H19N3O2 — CID 9260813

IUPAC(2S)-N-[4-(cyanomethyl)phenyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
SMILESC[C@H](NC(=O)/C=C/c1ccccc1)C(=O)Nc1ccc(CC#N)cc1
InChIInChI=1S/C20H19N3O2/c1-15(22-19(24)12-9-16-5-3-2-4-6-16)20(25)23-18-10-7-17(8-11-18)13-14-21/h2-12,15H,13H2,1H3,(H,22,24)(H,23,25)/b12-9+/t15-/m0/s1
InChIKeySTOPXXPESQDAKM-RZXPCSSPSA-N
MW333.39 g/mol
LogP2.91
Rot. Bonds6

About (2S)-N-[4-(cyanomethyl)phenyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide

(2S)-N-[4-(cyanomethyl)phenyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide (PubChem CID 9260813) has the molecular formula C20H19N3O2 and a molecular weight of 333.39 g/mol. Its IUPAC name is (2S)-N-[4-(cyanomethyl)phenyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[4-(cyanomethyl)phenyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
PubChem CID9260813
Molecular FormulaC20H19N3O2
Molecular Weight333.39 g/mol
Exact Mass333.15
IUPAC Name(2S)-N-[4-(cyanomethyl)phenyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
SMILESC[C@H](NC(=O)/C=C/c1ccccc1)C(=O)Nc1ccc(CC#N)cc1
InChIInChI=1S/C20H19N3O2/c1-15(22-19(24)12-9-16-5-3-2-4-6-16)20(25)23-18-10-7-17(8-11-18)13-14-21/h2-12,15H,13H2,1H3,(H,22,24)(H,23,25)/b12-9+/t15-/m0/s1
InChIKeySTOPXXPESQDAKM-RZXPCSSPSA-N
XLogP2.91
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S)-N-[4-(cyanomethyl)phenyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-acetamidophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 51160433
N-(4-methoxyphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 51161656
methyl 4-[[(2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]benzoate
CID 9068812
2-acetamido-N-[4-(cyanomethyl)phenyl]propanamide
CID 134052820
N-methyl-2-(3-phenylprop-2-enoylamino)propanamide
CID 75266241
N-[4-(cyanomethyl)phenyl]-2-phenylpropanamide
CID 104916745
N-(3,4-dipropoxyphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 55350434
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate
CID 8940116
(E)-N-[4-(cyanomethyl)phenyl]-3-(4-fluorophenyl)prop-2-enamide
CID 9193784
(E)-N-[4-(cyanomethyl)phenyl]-3-pyridin-3-ylprop-2-enamide
CID 38072631
N-(2-hydroxyethyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 110877634
N-(1-hydroxypropan-2-yl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 110887309

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(cyanomethyl)phenyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide?
The IUPAC name of (2S)-N-[4-(cyanomethyl)phenyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide (CID 9260813) is (2S)-N-[4-(cyanomethyl)phenyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide.
What is the SMILES notation for (2S)-N-[4-(cyanomethyl)phenyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide?
The canonical SMILES for (2S)-N-[4-(cyanomethyl)phenyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide is C[C@H](NC(=O)/C=C/c1ccccc1)C(=O)Nc1ccc(CC#N)cc1.
What is the InChIKey of (2S)-N-[4-(cyanomethyl)phenyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide?
The InChIKey is STOPXXPESQDAKM-RZXPCSSPSA-N. The full InChI is InChI=1S/C20H19N3O2/c1-15(22-19(24)12-9-16-5-3-2-4-6-16)20(25)23-18-10-7-17(8-11-18)13-14-21/h2-12,15H,13H2,1H3,(H,22,24)(H,23,25)/b12-9+/t15-/m0/s1.
What are the key properties of (2S)-N-[4-(cyanomethyl)phenyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide?
(2S)-N-[4-(cyanomethyl)phenyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide has a molecular weight of 333.39 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-(cyanomethyl)phenyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide is sourced from PubChem (CID 9260813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).