(E)-1-(azetidin-1-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-en-1-one

C18H20N2O — CID 17441452

IUPAC(E)-1-(azetidin-1-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-en-1-one
SMILESCc1cc(/C=C/C(=O)N2CCC2)c(C)n1-c1ccccc1
InChIInChI=1S/C18H20N2O/c1-14-13-16(9-10-18(21)19-11-6-12-19)15(2)20(14)17-7-4-3-5-8-17/h3-5,7-10,13H,6,11-12H2,1-2H3/b10-9+
InChIKeyTVBOEAJWVAKBTH-MDZDMXLPSA-N
MW280.37 g/mol
LogP3.34
Rot. Bonds3

About (E)-1-(azetidin-1-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-en-1-one

(E)-1-(azetidin-1-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-en-1-one (PubChem CID 17441452) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is (E)-1-(azetidin-1-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(azetidin-1-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-en-1-one
PubChem CID17441452
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name(E)-1-(azetidin-1-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-en-1-one
SMILESCc1cc(/C=C/C(=O)N2CCC2)c(C)n1-c1ccccc1
InChIInChI=1S/C18H20N2O/c1-14-13-16(9-10-18(21)19-11-6-12-19)15(2)20(14)17-7-4-3-5-8-17/h3-5,7-10,13H,6,11-12H2,1-2H3/b10-9+
InChIKeyTVBOEAJWVAKBTH-MDZDMXLPSA-N
XLogP3.34
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-(azetidin-1-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-1-(4-acetyl-1,4-diazepan-1-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-en-1-one
CID 134056404
(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 8023208
N-[1-[(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enoyl]piperidin-4-yl]benzamide
CID 46521100
(Z)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-[(4S)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]prop-2-en-1-one
CID 97462566
(E)-1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-en-1-one
CID 56511246
(E)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-en-1-one
CID 17418148
2-[4-[3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enoyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
CID 55461361
methyl 1-[3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enoyl]piperidine-4-carboxylate
CID 76854512
(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(1-hydroxypropan-2-yl)prop-2-enamide
CID 78857442
(E)-3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 2106610
(E)-N-(2,6-diethylphenyl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enamide
CID 18266697
(E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-1-[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 166204814

Frequently Asked Questions

What is the IUPAC name of (E)-1-(azetidin-1-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(azetidin-1-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-en-1-one (CID 17441452) is (E)-1-(azetidin-1-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(azetidin-1-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(azetidin-1-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-en-1-one is Cc1cc(/C=C/C(=O)N2CCC2)c(C)n1-c1ccccc1.
What is the InChIKey of (E)-1-(azetidin-1-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-en-1-one?
The InChIKey is TVBOEAJWVAKBTH-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H20N2O/c1-14-13-16(9-10-18(21)19-11-6-12-19)15(2)20(14)17-7-4-3-5-8-17/h3-5,7-10,13H,6,11-12H2,1-2H3/b10-9+.
What are the key properties of (E)-1-(azetidin-1-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-en-1-one?
(E)-1-(azetidin-1-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-en-1-one has a molecular weight of 280.37 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(azetidin-1-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 17441452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).