N-[(4-ethenylphenyl)methyl]-3-hydroxybut-3-enamide

C13H15NO2 — CID 59550018

IUPACN-[(4-ethenylphenyl)methyl]-3-hydroxybut-3-enamide
SMILESC=Cc1ccc(CNC(=O)CC(=C)O)cc1
InChIInChI=1S/C13H15NO2/c1-3-11-4-6-12(7-5-11)9-14-13(16)8-10(2)15/h3-7,15H,1-2,8-9H2,(H,14,16)
InChIKeyKMOXFJJIKLFVCU-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.41
Rot. Bonds5

About N-[(4-ethenylphenyl)methyl]-3-hydroxybut-3-enamide

N-[(4-ethenylphenyl)methyl]-3-hydroxybut-3-enamide (PubChem CID 59550018) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is N-[(4-ethenylphenyl)methyl]-3-hydroxybut-3-enamide.

Molecular Properties

Compound NameN-[(4-ethenylphenyl)methyl]-3-hydroxybut-3-enamide
PubChem CID59550018
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC NameN-[(4-ethenylphenyl)methyl]-3-hydroxybut-3-enamide
SMILESC=Cc1ccc(CNC(=O)CC(=C)O)cc1
InChIInChI=1S/C13H15NO2/c1-3-11-4-6-12(7-5-11)9-14-13(16)8-10(2)15/h3-7,15H,1-2,8-9H2,(H,14,16)
InChIKeyKMOXFJJIKLFVCU-UHFFFAOYSA-N
XLogP2.41
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

(2S,3R,4S,5R)-6-[(4-ethenylphenyl)methylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
CID 101030208
tert-butyl N-[(4-ethenylphenyl)methyl]carbamate
CID 86169082
2-[(4-ethenylphenyl)methylamino]-1,1-difluoro-2-oxoethanesulfonate
CID 154615113
(2S,3S,4R,5R)-N-[(4-ethenylphenyl)methyl]-2,3,4,5,6-pentahydroxyhexanamide
CID 101019303
N-[(4-ethenylphenyl)methyl]-1-phenylmethanamine;hydrochloride
CID 173138199
N-[[4-(hydroxymethyl)phenyl]methyl]but-3-enamide
CID 107231828
N,N'-bis[(4-ethenylphenyl)methyl]ethane-1,2-diamine;dihydrochloride
CID 173235754
3-[(4-aminophenyl)methylamino]-3-oxopropanoic acid
CID 110480209
3-[(4-fluorophenyl)methylamino]-3-oxopropanoic acid
CID 62230048
3-[2-(4-ethenylphenyl)ethylcarbamoylamino]propanoic acid
CID 122014946
N-[(4-bromophenyl)methyl]-2-(prop-2-enylamino)acetamide
CID 79285936
N-[(4-chlorophenyl)methyl]-2-(prop-2-enylamino)acetamide
CID 78908309

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethenylphenyl)methyl]-3-hydroxybut-3-enamide?
The IUPAC name of N-[(4-ethenylphenyl)methyl]-3-hydroxybut-3-enamide (CID 59550018) is N-[(4-ethenylphenyl)methyl]-3-hydroxybut-3-enamide.
What is the SMILES notation for N-[(4-ethenylphenyl)methyl]-3-hydroxybut-3-enamide?
The canonical SMILES for N-[(4-ethenylphenyl)methyl]-3-hydroxybut-3-enamide is C=Cc1ccc(CNC(=O)CC(=C)O)cc1.
What is the InChIKey of N-[(4-ethenylphenyl)methyl]-3-hydroxybut-3-enamide?
The InChIKey is KMOXFJJIKLFVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-3-11-4-6-12(7-5-11)9-14-13(16)8-10(2)15/h3-7,15H,1-2,8-9H2,(H,14,16).
What are the key properties of N-[(4-ethenylphenyl)methyl]-3-hydroxybut-3-enamide?
N-[(4-ethenylphenyl)methyl]-3-hydroxybut-3-enamide has a molecular weight of 217.27 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethenylphenyl)methyl]-3-hydroxybut-3-enamide is sourced from PubChem (CID 59550018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).