1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-morpholin-4-ylethanone

C20H26N2O2 — CID 675362

IUPAC1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-morpholin-4-ylethanone
SMILESCc1ccc(-n2c(C)cc(C(=O)CN3CCOCC3)c2C)cc1C
InChIInChI=1S/C20H26N2O2/c1-14-5-6-18(11-15(14)2)22-16(3)12-19(17(22)4)20(23)13-21-7-9-24-10-8-21/h5-6,11-12H,7-10,13H2,1-4H3
InChIKeyBHMSQPOQKHBNOI-UHFFFAOYSA-N
MW326.44 g/mol
LogP3.23
Rot. Bonds4

About 1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-morpholin-4-ylethanone

1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-morpholin-4-ylethanone (PubChem CID 675362) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is 1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-morpholin-4-ylethanone.

Molecular Properties

Compound Name1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-morpholin-4-ylethanone
PubChem CID675362
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC Name1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-morpholin-4-ylethanone
SMILESCc1ccc(-n2c(C)cc(C(=O)CN3CCOCC3)c2C)cc1C
InChIInChI=1S/C20H26N2O2/c1-14-5-6-18(11-15(14)2)22-16(3)12-19(17(22)4)20(23)13-21-7-9-24-10-8-21/h5-6,11-12H,7-10,13H2,1-4H3
InChIKeyBHMSQPOQKHBNOI-UHFFFAOYSA-N
XLogP3.23
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-morpholin-4-ylethanone?
The IUPAC name of 1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-morpholin-4-ylethanone (CID 675362) is 1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-morpholin-4-ylethanone.
What is the SMILES notation for 1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-morpholin-4-ylethanone?
The canonical SMILES for 1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-morpholin-4-ylethanone is Cc1ccc(-n2c(C)cc(C(=O)CN3CCOCC3)c2C)cc1C.
What is the InChIKey of 1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-morpholin-4-ylethanone?
The InChIKey is BHMSQPOQKHBNOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2/c1-14-5-6-18(11-15(14)2)22-16(3)12-19(17(22)4)20(23)13-21-7-9-24-10-8-21/h5-6,11-12H,7-10,13H2,1-4H3.
What are the key properties of 1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-morpholin-4-ylethanone?
1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-morpholin-4-ylethanone has a molecular weight of 326.44 g/mol, XLogP of 3.23, 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-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-morpholin-4-ylethanone is sourced from PubChem (CID 675362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).