N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-3-methylbut-2-enamide

C16H18N2O3 — CID 30804626

IUPACN-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)Nc1ccc(CN2C(=O)CCC2=O)cc1
InChIInChI=1S/C16H18N2O3/c1-11(2)9-14(19)17-13-5-3-12(4-6-13)10-18-15(20)7-8-16(18)21/h3-6,9H,7-8,10H2,1-2H3,(H,17,19)
InChIKeyFOCLDLTWGNTGRJ-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.24
Rot. Bonds4

About N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-3-methylbut-2-enamide

N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-3-methylbut-2-enamide (PubChem CID 30804626) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-3-methylbut-2-enamide.

Molecular Properties

Compound NameN-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-3-methylbut-2-enamide
PubChem CID30804626
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC NameN-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)Nc1ccc(CN2C(=O)CCC2=O)cc1
InChIInChI=1S/C16H18N2O3/c1-11(2)9-14(19)17-13-5-3-12(4-6-13)10-18-15(20)7-8-16(18)21/h3-6,9H,7-8,10H2,1-2H3,(H,17,19)
InChIKeyFOCLDLTWGNTGRJ-UHFFFAOYSA-N
XLogP2.24
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-2-methylpropanamide
CID 35341089
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]prop-2-enamide
CID 24684310
3-(4-tert-butylphenyl)-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]propanamide
CID 46568652
N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-2-(2-methoxyethylamino)acetamide
CID 119715536
(2S,3S)-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-3-methyl-2-phenylpentanamide
CID 51933857
2-amino-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-3-methylpentanamide;hydrochloride
CID 119715529
2-(benzylcarbamoylamino)-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]acetamide
CID 46584862
N-[4-[(2,6-dioxopiperidin-1-yl)methyl]phenyl]-4,4-dimethyl-5-oxohexanamide
CID 166212876
3-methyl-N-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]but-2-enamide
CID 30875155
(2S)-2-amino-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119284992
N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-4-(methoxymethyl)piperidine-4-carboxamide
CID 120621372
3-(3,5-dimethoxyphenyl)-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]propanamide
CID 35344493

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-3-methylbut-2-enamide?
The IUPAC name of N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-3-methylbut-2-enamide (CID 30804626) is N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-3-methylbut-2-enamide.
What is the SMILES notation for N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-3-methylbut-2-enamide?
The canonical SMILES for N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-3-methylbut-2-enamide is CC(C)=CC(=O)Nc1ccc(CN2C(=O)CCC2=O)cc1.
What is the InChIKey of N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-3-methylbut-2-enamide?
The InChIKey is FOCLDLTWGNTGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-11(2)9-14(19)17-13-5-3-12(4-6-13)10-18-15(20)7-8-16(18)21/h3-6,9H,7-8,10H2,1-2H3,(H,17,19).
What are the key properties of N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-3-methylbut-2-enamide?
N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-3-methylbut-2-enamide has a molecular weight of 286.33 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-3-methylbut-2-enamide is sourced from PubChem (CID 30804626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).