1-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone

C20H24Cl2N2O2 — CID 1047840

IUPAC1-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
SMILESCc1cc(C(=O)CN2C[C@H](C)O[C@@H](C)C2)c(C)n1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H24Cl2N2O2/c1-12-7-17(20(25)11-23-9-13(2)26-14(3)10-23)15(4)24(12)16-5-6-18(21)19(22)8-16/h5-8,13-14H,9-11H2,1-4H3/t13-,14-/m0/s1
InChIKeyYEEXQKXSAIXISH-KBPBESRZSA-N
MW395.33 g/mol
LogP4.69
Rot. Bonds4

About 1-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone

1-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone (PubChem CID 1047840) has the molecular formula C20H24Cl2N2O2 and a molecular weight of 395.33 g/mol. Its IUPAC name is 1-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone.

Molecular Properties

Compound Name1-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
PubChem CID1047840
Molecular FormulaC20H24Cl2N2O2
Molecular Weight395.33 g/mol
Exact Mass394.12
IUPAC Name1-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
SMILESCc1cc(C(=O)CN2C[C@H](C)O[C@@H](C)C2)c(C)n1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H24Cl2N2O2/c1-12-7-17(20(25)11-23-9-13(2)26-14(3)10-23)15(4)24(12)16-5-6-18(21)19(22)8-16/h5-8,13-14H,9-11H2,1-4H3/t13-,14-/m0/s1
InChIKeyYEEXQKXSAIXISH-KBPBESRZSA-N
XLogP4.69
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.33
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone 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

1-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 1047838
2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 2407847
1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(2,6-dimethylmorpholin-4-yl)ethanone
CID 18093839
2-(2,6-dimethylmorpholin-4-yl)-1-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]ethanone
CID 43013459
1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethanone
CID 9248909
1-[1-(4-chloro-3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-piperidin-1-ylethanone
CID 122431039
2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-(2,5-dimethylphenyl)ethanone
CID 93026027
4-[3-[2-(3,5-dimethylpiperidin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzamide
CID 53355925
2-(2,6-dimethylmorpholin-4-ium-4-yl)-1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 3343220
2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 7345553
(5R,9R)-3-[2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 2089078
1-(6-chloro-1,3-benzodioxol-5-yl)-2-(2,6-dimethylmorpholin-4-yl)ethanone
CID 82050829

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone?
The IUPAC name of 1-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone (CID 1047840) is 1-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone.
What is the SMILES notation for 1-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone?
The canonical SMILES for 1-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone is Cc1cc(C(=O)CN2C[C@H](C)O[C@@H](C)C2)c(C)n1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone?
The InChIKey is YEEXQKXSAIXISH-KBPBESRZSA-N. The full InChI is InChI=1S/C20H24Cl2N2O2/c1-12-7-17(20(25)11-23-9-13(2)26-14(3)10-23)15(4)24(12)16-5-6-18(21)19(22)8-16/h5-8,13-14H,9-11H2,1-4H3/t13-,14-/m0/s1.
What are the key properties of 1-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone?
1-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone has a molecular weight of 395.33 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone is sourced from PubChem (CID 1047840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).