(E)-3-(3-cyanophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide

C14H16N2O2 — CID 104981033

IUPAC(E)-3-(3-cyanophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide
SMILESCC[C@@H](CO)NC(=O)/C=C/c1cccc(C#N)c1
InChIInChI=1S/C14H16N2O2/c1-2-13(10-17)16-14(18)7-6-11-4-3-5-12(8-11)9-15/h3-8,13,17H,2,10H2,1H3,(H,16,18)/b7-6+/t13-/m0/s1
InChIKeyPBHRGCGOADEEGZ-YBJDMEARSA-N
MW244.29 g/mol
LogP1.46
Rot. Bonds5

About (E)-3-(3-cyanophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide

(E)-3-(3-cyanophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide (PubChem CID 104981033) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is (E)-3-(3-cyanophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-cyanophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide
PubChem CID104981033
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name(E)-3-(3-cyanophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide
SMILESCC[C@@H](CO)NC(=O)/C=C/c1cccc(C#N)c1
InChIInChI=1S/C14H16N2O2/c1-2-13(10-17)16-14(18)7-6-11-4-3-5-12(8-11)9-15/h3-8,13,17H,2,10H2,1H3,(H,16,18)/b7-6+/t13-/m0/s1
InChIKeyPBHRGCGOADEEGZ-YBJDMEARSA-N
XLogP1.46
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-cyanophenyl)-N-(1-hydroxy-4-methylpentan-2-yl)prop-2-enamide
CID 61245487
(Z)-N-[(2R)-1-hydroxybutan-2-yl]-3-phenylprop-2-enamide
CID 92526114
(E)-3-(3-cyanophenyl)-N-[(2R)-1-ethylsulfonylpropan-2-yl]prop-2-enamide
CID 96539648
(2R)-2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]pentanoic acid
CID 107562763
2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]hexanoic acid
CID 43469811
N-(1,3-dihydroxypropan-2-yl)-3-(3-methylphenyl)prop-2-enamide
CID 77065093
3-(3-oxobut-1-enyl)benzonitrile
CID 54320698
4-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 81063460
(2R)-4-amino-2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]-4-oxobutanoic acid
CID 107820961
(E)-N-[(2R)-1-hydroxybutan-2-yl]-3-pyridin-3-ylprop-2-enamide
CID 103919982
(E)-3-(3-cyanophenyl)-N-(3-hydroxypropyl)prop-2-enamide
CID 43428090
3-(3-cyanophenyl)-N-[1-(2H-tetrazol-5-yl)ethyl]prop-2-enamide
CID 76924053

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-cyanophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide?
The IUPAC name of (E)-3-(3-cyanophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide (CID 104981033) is (E)-3-(3-cyanophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-cyanophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-cyanophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide is CC[C@@H](CO)NC(=O)/C=C/c1cccc(C#N)c1.
What is the InChIKey of (E)-3-(3-cyanophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide?
The InChIKey is PBHRGCGOADEEGZ-YBJDMEARSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-2-13(10-17)16-14(18)7-6-11-4-3-5-12(8-11)9-15/h3-8,13,17H,2,10H2,1H3,(H,16,18)/b7-6+/t13-/m0/s1.
What are the key properties of (E)-3-(3-cyanophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide?
(E)-3-(3-cyanophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide has a molecular weight of 244.29 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-cyanophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide is sourced from PubChem (CID 104981033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).