(5Z)-3-[(4-chlorophenyl)methyl]-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione

C19H20ClN3O2 — CID 2186299

IUPAC(5Z)-3-[(4-chlorophenyl)methyl]-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione
SMILESCCn1c(C)cc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3)C2=O)c1C
InChIInChI=1S/C19H20ClN3O2/c1-4-22-12(2)9-15(13(22)3)10-17-18(24)23(19(25)21-17)11-14-5-7-16(20)8-6-14/h5-10H,4,11H2,1-3H3,(H,21,25)/b17-10-
InChIKeyBHGFKQBXKQVOKX-YVLHZVERSA-N
MW357.84 g/mol
LogP3.87
Rot. Bonds4

About (5Z)-3-[(4-chlorophenyl)methyl]-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione

(5Z)-3-[(4-chlorophenyl)methyl]-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione (PubChem CID 2186299) has the molecular formula C19H20ClN3O2 and a molecular weight of 357.84 g/mol. Its IUPAC name is (5Z)-3-[(4-chlorophenyl)methyl]-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-3-[(4-chlorophenyl)methyl]-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione
PubChem CID2186299
Molecular FormulaC19H20ClN3O2
Molecular Weight357.84 g/mol
Exact Mass357.12
IUPAC Name(5Z)-3-[(4-chlorophenyl)methyl]-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione
SMILESCCn1c(C)cc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3)C2=O)c1C
InChIInChI=1S/C19H20ClN3O2/c1-4-22-12(2)9-15(13(22)3)10-17-18(24)23(19(25)21-17)11-14-5-7-16(20)8-6-14/h5-10H,4,11H2,1-3H3,(H,21,25)/b17-10-
InChIKeyBHGFKQBXKQVOKX-YVLHZVERSA-N
XLogP3.87
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.84
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_F(8)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[(4-chlorophenyl)methyl]-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione?
The IUPAC name of (5Z)-3-[(4-chlorophenyl)methyl]-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione (CID 2186299) is (5Z)-3-[(4-chlorophenyl)methyl]-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione.
What is the SMILES notation for (5Z)-3-[(4-chlorophenyl)methyl]-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione?
The canonical SMILES for (5Z)-3-[(4-chlorophenyl)methyl]-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione is CCn1c(C)cc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3)C2=O)c1C.
What is the InChIKey of (5Z)-3-[(4-chlorophenyl)methyl]-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione?
The InChIKey is BHGFKQBXKQVOKX-YVLHZVERSA-N. The full InChI is InChI=1S/C19H20ClN3O2/c1-4-22-12(2)9-15(13(22)3)10-17-18(24)23(19(25)21-17)11-14-5-7-16(20)8-6-14/h5-10H,4,11H2,1-3H3,(H,21,25)/b17-10-.
What are the key properties of (5Z)-3-[(4-chlorophenyl)methyl]-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione?
(5Z)-3-[(4-chlorophenyl)methyl]-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione has a molecular weight of 357.84 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-[(4-chlorophenyl)methyl]-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione is sourced from PubChem (CID 2186299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).