3-[3-chloro-4-(4-propanoylpiperazin-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione

C19H23ClN4O4 — CID 168559843

IUPAC3-[3-chloro-4-(4-propanoylpiperazin-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESCCC(=O)N1CCN(c2ccc(NC3=CC(=O)N(CCO)C3=O)cc2Cl)CC1
InChIInChI=1S/C19H23ClN4O4/c1-2-17(26)23-7-5-22(6-8-23)16-4-3-13(11-14(16)20)21-15-12-18(27)24(9-10-25)19(15)28/h3-4,11-12,21,25H,2,5-10H2,1H3
InChIKeyQFSXVIILKMFJPQ-UHFFFAOYSA-N
MW406.87 g/mol
LogP1.06
Rot. Bonds6

About 3-[3-chloro-4-(4-propanoylpiperazin-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione

3-[3-chloro-4-(4-propanoylpiperazin-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione (PubChem CID 168559843) has the molecular formula C19H23ClN4O4 and a molecular weight of 406.87 g/mol. Its IUPAC name is 3-[3-chloro-4-(4-propanoylpiperazin-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[3-chloro-4-(4-propanoylpiperazin-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
PubChem CID168559843
Molecular FormulaC19H23ClN4O4
Molecular Weight406.87 g/mol
Exact Mass406.14
IUPAC Name3-[3-chloro-4-(4-propanoylpiperazin-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESCCC(=O)N1CCN(c2ccc(NC3=CC(=O)N(CCO)C3=O)cc2Cl)CC1
InChIInChI=1S/C19H23ClN4O4/c1-2-17(26)23-7-5-22(6-8-23)16-4-3-13(11-14(16)20)21-15-12-18(27)24(9-10-25)19(15)28/h3-4,11-12,21,25H,2,5-10H2,1H3
InChIKeyQFSXVIILKMFJPQ-UHFFFAOYSA-N
XLogP1.06
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-(2-hydroxyethyl)-3-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrole-2,5-dione
CID 168556698
2-chloro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzamide
CID 168556316
3-[3-chloro-4-(2-methylimidazol-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559648
N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]acetamide
CID 2995453
3-(3-bromo-4-chloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556535
1-(2-hydroxyethyl)-3-(3-iodo-4-methylanilino)pyrrole-2,5-dione
CID 168556834
N-[2-fluoro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetamide
CID 168560488
3-[3-chloro-4-(2,5-dimethylphenoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557854
tert-butyl 7-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 168559029
2-bromo-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid
CID 168560545
N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-2-phenylacetamide
CID 2997299
3-[4-(4-acetylpiperazin-1-yl)-2-bromo-5-fluoroanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168558894

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-(4-propanoylpiperazin-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The IUPAC name of 3-[3-chloro-4-(4-propanoylpiperazin-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione (CID 168559843) is 3-[3-chloro-4-(4-propanoylpiperazin-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[3-chloro-4-(4-propanoylpiperazin-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[3-chloro-4-(4-propanoylpiperazin-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione is CCC(=O)N1CCN(c2ccc(NC3=CC(=O)N(CCO)C3=O)cc2Cl)CC1.
What is the InChIKey of 3-[3-chloro-4-(4-propanoylpiperazin-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The InChIKey is QFSXVIILKMFJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O4/c1-2-17(26)23-7-5-22(6-8-23)16-4-3-13(11-14(16)20)21-15-12-18(27)24(9-10-25)19(15)28/h3-4,11-12,21,25H,2,5-10H2,1H3.
What are the key properties of 3-[3-chloro-4-(4-propanoylpiperazin-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
3-[3-chloro-4-(4-propanoylpiperazin-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione has a molecular weight of 406.87 g/mol, XLogP of 1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-(4-propanoylpiperazin-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione is sourced from PubChem (CID 168559843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).