3-[3-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]phenyl]prop-2-enoic acid

C14H16N2O3 — CID 76944834

IUPAC3-[3-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]phenyl]prop-2-enoic acid
SMILESCN1CCN(Cc2cccc(C=CC(=O)O)c2)C1=O
InChIInChI=1S/C14H16N2O3/c1-15-7-8-16(14(15)19)10-12-4-2-3-11(9-12)5-6-13(17)18/h2-6,9H,7-8,10H2,1H3,(H,17,18)
InChIKeyGNULNDIKDDSYFC-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.65
Rot. Bonds4

About 3-[3-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]phenyl]prop-2-enoic acid

3-[3-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]phenyl]prop-2-enoic acid (PubChem CID 76944834) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 3-[3-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]phenyl]prop-2-enoic acid
PubChem CID76944834
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name3-[3-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]phenyl]prop-2-enoic acid
SMILESCN1CCN(Cc2cccc(C=CC(=O)O)c2)C1=O
InChIInChI=1S/C14H16N2O3/c1-15-7-8-16(14(15)19)10-12-4-2-3-11(9-12)5-6-13(17)18/h2-6,9H,7-8,10H2,1H3,(H,17,18)
InChIKeyGNULNDIKDDSYFC-UHFFFAOYSA-N
XLogP1.65
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76982326
3-[4-[(4-methyl-2,3-dioxopiperazin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76980915
1-[(3-aminophenyl)methyl]-3-methylimidazolidin-2-one
CID 62491832
3-[3-[(3,5-dioxomorpholin-4-yl)methyl]phenyl]prop-2-enoic acid
CID 76906400
3-[4-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethoxy]phenyl]prop-2-enoic acid
CID 76944821
3-[3-[(4-ethylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76909541
3-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]benzonitrile
CID 62490477
(E)-3-[3-[(3,4-dimethoxypyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 103537617
3-[3-[(4-ethoxypiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76909479
(E)-3-[3-[[2-(hydroxymethyl)azepan-1-yl]methyl]phenyl]prop-2-enoic acid
CID 116637206
3-[3-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76908378
3-[3-[[3-(dimethylamino)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid
CID 77109655

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]phenyl]prop-2-enoic acid (CID 76944834) is 3-[3-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]phenyl]prop-2-enoic acid is CN1CCN(Cc2cccc(C=CC(=O)O)c2)C1=O.
What is the InChIKey of 3-[3-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]phenyl]prop-2-enoic acid?
The InChIKey is GNULNDIKDDSYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-15-7-8-16(14(15)19)10-12-4-2-3-11(9-12)5-6-13(17)18/h2-6,9H,7-8,10H2,1H3,(H,17,18).
What are the key properties of 3-[3-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]phenyl]prop-2-enoic acid?
3-[3-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]phenyl]prop-2-enoic acid has a molecular weight of 260.29 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76944834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).