1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(2-morpholin-4-ylethylamino)ethanone

C21H29N3O2 — CID 110654965

IUPAC1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(2-morpholin-4-ylethylamino)ethanone
SMILESCc1ccc(-n2c(C)cc(C(=O)CNCCN3CCOCC3)c2C)cc1
InChIInChI=1S/C21H29N3O2/c1-16-4-6-19(7-5-16)24-17(2)14-20(18(24)3)21(25)15-22-8-9-23-10-12-26-13-11-23/h4-7,14,22H,8-13,15H2,1-3H3
InChIKeySDYFWXOBYJCQRE-UHFFFAOYSA-N
MW355.48 g/mol
LogP2.51
Rot. Bonds7

About 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(2-morpholin-4-ylethylamino)ethanone

1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(2-morpholin-4-ylethylamino)ethanone (PubChem CID 110654965) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(2-morpholin-4-ylethylamino)ethanone.

Molecular Properties

Compound Name1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(2-morpholin-4-ylethylamino)ethanone
PubChem CID110654965
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(2-morpholin-4-ylethylamino)ethanone
SMILESCc1ccc(-n2c(C)cc(C(=O)CNCCN3CCOCC3)c2C)cc1
InChIInChI=1S/C21H29N3O2/c1-16-4-6-19(7-5-16)24-17(2)14-20(18(24)3)21(25)15-22-8-9-23-10-12-26-13-11-23/h4-7,14,22H,8-13,15H2,1-3H3
InChIKeySDYFWXOBYJCQRE-UHFFFAOYSA-N
XLogP2.51
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(2-morpholin-4-ylethylamino)ethanone
CID 110654843
2,5-dimethyl-N-(2-morpholin-4-ylethyl)-1-phenylpyrrole-3-carboxamide
CID 55348355
(E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(4-morpholin-4-ylbutyl)prop-2-enamide
CID 55742205
1-(4-fluorophenyl)-2,5-dimethyl-N-(4-morpholin-4-ylbutan-2-yl)pyrrole-3-carboxamide
CID 86949670
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-iodoethanone
CID 90316003
2,5-dimethyl-N-[4-(2-morpholin-4-ylethyl)phenyl]-1-phenylpyrrole-3-carboxamide
CID 55979378
5-(4-chlorophenyl)-2-methyl-1-(4-methylphenyl)-N-(3-morpholin-4-ylpropyl)pyrrole-3-carboxamide
CID 42785629
N-[4-[[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl]amino]phenyl]acetamide
CID 110655035
2-(2-morpholin-4-ylethylamino)-1-naphthalen-2-ylethanone
CID 82101636
1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-chlorophenyl)methylamino]ethanone
CID 4680505
4-methyl-N-(2-morpholin-4-ylethyl)benzamide
CID 803484
1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(methylamino)ethanone
CID 53355375

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(2-morpholin-4-ylethylamino)ethanone?
The IUPAC name of 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(2-morpholin-4-ylethylamino)ethanone (CID 110654965) is 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(2-morpholin-4-ylethylamino)ethanone.
What is the SMILES notation for 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(2-morpholin-4-ylethylamino)ethanone?
The canonical SMILES for 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(2-morpholin-4-ylethylamino)ethanone is Cc1ccc(-n2c(C)cc(C(=O)CNCCN3CCOCC3)c2C)cc1.
What is the InChIKey of 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(2-morpholin-4-ylethylamino)ethanone?
The InChIKey is SDYFWXOBYJCQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-16-4-6-19(7-5-16)24-17(2)14-20(18(24)3)21(25)15-22-8-9-23-10-12-26-13-11-23/h4-7,14,22H,8-13,15H2,1-3H3.
What are the key properties of 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(2-morpholin-4-ylethylamino)ethanone?
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(2-morpholin-4-ylethylamino)ethanone has a molecular weight of 355.48 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(2-morpholin-4-ylethylamino)ethanone is sourced from PubChem (CID 110654965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).