3-chloro-4-(oxolan-2-ylmethylamino)-1-(2-phenylethyl)pyrrole-2,5-dione

C17H19ClN2O3 — CID 2939610

IUPAC3-chloro-4-(oxolan-2-ylmethylamino)-1-(2-phenylethyl)pyrrole-2,5-dione
SMILESO=C1C(Cl)=C(NCC2CCCO2)C(=O)N1CCc1ccccc1
InChIInChI=1S/C17H19ClN2O3/c18-14-15(19-11-13-7-4-10-23-13)17(22)20(16(14)21)9-8-12-5-2-1-3-6-12/h1-3,5-6,13,19H,4,7-11H2
InChIKeyCJMRQBGPUKCMHJ-UHFFFAOYSA-N
MW334.80 g/mol
LogP1.82
Rot. Bonds6

About 3-chloro-4-(oxolan-2-ylmethylamino)-1-(2-phenylethyl)pyrrole-2,5-dione

3-chloro-4-(oxolan-2-ylmethylamino)-1-(2-phenylethyl)pyrrole-2,5-dione (PubChem CID 2939610) has the molecular formula C17H19ClN2O3 and a molecular weight of 334.80 g/mol. Its IUPAC name is 3-chloro-4-(oxolan-2-ylmethylamino)-1-(2-phenylethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-chloro-4-(oxolan-2-ylmethylamino)-1-(2-phenylethyl)pyrrole-2,5-dione
PubChem CID2939610
Molecular FormulaC17H19ClN2O3
Molecular Weight334.80 g/mol
Exact Mass334.11
IUPAC Name3-chloro-4-(oxolan-2-ylmethylamino)-1-(2-phenylethyl)pyrrole-2,5-dione
SMILESO=C1C(Cl)=C(NCC2CCCO2)C(=O)N1CCc1ccccc1
InChIInChI=1S/C17H19ClN2O3/c18-14-15(19-11-13-7-4-10-23-13)17(22)20(16(14)21)9-8-12-5-2-1-3-6-12/h1-3,5-6,13,19H,4,7-11H2
InChIKeyCJMRQBGPUKCMHJ-UHFFFAOYSA-N
XLogP1.82
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.80
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-Benzyl-3-chloro-4-(oxolan-2-ylmethylamino)pyrrole-2,5-dione
CID 650138
3-chloro-4-(4-morpholinyl)-1-(2-phenylethyl)-1H-pyrrole-2,5-dione
CID 724964
3-chloro-4-{[3-(4-morpholinyl)propyl]amino}-1-(2-phenylethyl)-1H-pyrrole-2,5-dione
CID 1569654
3-chloro-1-(2-phenylethyl)-4-[(2-phenylethyl)amino]-1H-pyrrole-2,5-dione
CID 2791448
N-Phenethyl-N'-(tetrahydro-furan-2-ylmethyl)-oxalamide
CID 551498
6-Amino-1-benzyl-5-[(tetrahydro-furan-2-ylmethyl)-amino]-1H-pyrimidine-2,4-dione
CID 5017987
2-[4-(2-chlorophenyl)-2-oxo-2,5,6,7-tetrahydro-1H-cyclopenta[b]pyridin-1-yl]-N-(tetrahydrofuran-2-ylmethyl)acetamide
CID 4582947
(Z)-2-acetamido-3-phenyl-N-((tetrahydrofuran-2-yl)methyl)acrylamide
CID 5765620
(E)-3-(4-methylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]-2-(2-oxo-1-pyridinyl)prop-2-enamide
CID 25301838
2-[methyl(1-phenylethyl)amino]-N-(oxolan-2-ylmethyl)propanamide
CID 47010669
N'-(oxolan-2-ylmethyl)-N-(4-phenylbutyl)oxamide
CID 2933633
(2E)-3-(4-fluorophenyl)-2-(2-oxopyridin-1(2H)-yl)-N-(tetrahydrofuran-2-ylmethyl)prop-2-enamide
CID 25246749

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(oxolan-2-ylmethylamino)-1-(2-phenylethyl)pyrrole-2,5-dione?
The IUPAC name of 3-chloro-4-(oxolan-2-ylmethylamino)-1-(2-phenylethyl)pyrrole-2,5-dione (CID 2939610) is 3-chloro-4-(oxolan-2-ylmethylamino)-1-(2-phenylethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-chloro-4-(oxolan-2-ylmethylamino)-1-(2-phenylethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-chloro-4-(oxolan-2-ylmethylamino)-1-(2-phenylethyl)pyrrole-2,5-dione is O=C1C(Cl)=C(NCC2CCCO2)C(=O)N1CCc1ccccc1.
What is the InChIKey of 3-chloro-4-(oxolan-2-ylmethylamino)-1-(2-phenylethyl)pyrrole-2,5-dione?
The InChIKey is CJMRQBGPUKCMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O3/c18-14-15(19-11-13-7-4-10-23-13)17(22)20(16(14)21)9-8-12-5-2-1-3-6-12/h1-3,5-6,13,19H,4,7-11H2.
What are the key properties of 3-chloro-4-(oxolan-2-ylmethylamino)-1-(2-phenylethyl)pyrrole-2,5-dione?
3-chloro-4-(oxolan-2-ylmethylamino)-1-(2-phenylethyl)pyrrole-2,5-dione has a molecular weight of 334.80 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(oxolan-2-ylmethylamino)-1-(2-phenylethyl)pyrrole-2,5-dione is sourced from PubChem (CID 2939610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).