[1-(4-ethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone

C26H32N3O2+ — CID 7230572

IUPAC[1-(4-ethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone
SMILESCCOc1ccc(-n2c(-c3ccccc3)cc(C(=O)N3CC[NH+](CC)CC3)c2C)cc1
InChIInChI=1S/C26H31N3O2/c1-4-27-15-17-28(18-16-27)26(30)24-19-25(21-9-7-6-8-10-21)29(20(24)3)22-11-13-23(14-12-22)31-5-2/h6-14,19H,4-5,15-18H2,1-3H3/p+1
InChIKeyGGORDVKLZRRKLT-UHFFFAOYSA-O
MW418.56 g/mol
LogP3.21
Rot. Bonds6

About [1-(4-ethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone

[1-(4-ethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone (PubChem CID 7230572) has the molecular formula C26H32N3O2+ and a molecular weight of 418.56 g/mol. Its IUPAC name is [1-(4-ethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone.

Molecular Properties

Compound Name[1-(4-ethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone
PubChem CID7230572
Molecular FormulaC26H32N3O2+
Molecular Weight418.56 g/mol
Exact Mass418.25
IUPAC Name[1-(4-ethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone
SMILESCCOc1ccc(-n2c(-c3ccccc3)cc(C(=O)N3CC[NH+](CC)CC3)c2C)cc1
InChIInChI=1S/C26H31N3O2/c1-4-27-15-17-28(18-16-27)26(30)24-19-25(21-9-7-6-8-10-21)29(20(24)3)22-11-13-23(14-12-22)31-5-2/h6-14,19H,4-5,15-18H2,1-3H3/p+1
InChIKeyGGORDVKLZRRKLT-UHFFFAOYSA-O
XLogP3.21
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Related Compounds

1-[4-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenoxyethanone
CID 4570149
1-[4-[1-(2-ethoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazin-1-yl]ethanone
CID 42785312
[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
CID 42785655
1-[4-[5-(4-methoxyphenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]piperazin-1-yl]ethanone
CID 7231152
ethyl 4-[1-(2-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazine-1-carboxylate
CID 42665692
1-[4-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenylethanone
CID 4273924
[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-(4-ethylpiperazin-1-yl)methanone
CID 42785656
1-[4-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]propan-1-one
CID 3486624
ethyl 1-(2-methyl-1,5-diphenylpyrrole-3-carbonyl)piperidine-3-carboxylate
CID 42785349
N-(4-ethoxyphenyl)-4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide
CID 42789139
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(2-ethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]methanone
CID 42665678
[4-[5-(4-methoxyphenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 42792027

Frequently Asked Questions

What is the IUPAC name of [1-(4-ethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone?
The IUPAC name of [1-(4-ethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone (CID 7230572) is [1-(4-ethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone.
What is the SMILES notation for [1-(4-ethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone?
The canonical SMILES for [1-(4-ethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone is CCOc1ccc(-n2c(-c3ccccc3)cc(C(=O)N3CC[NH+](CC)CC3)c2C)cc1.
What is the InChIKey of [1-(4-ethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone?
The InChIKey is GGORDVKLZRRKLT-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H31N3O2/c1-4-27-15-17-28(18-16-27)26(30)24-19-25(21-9-7-6-8-10-21)29(20(24)3)22-11-13-23(14-12-22)31-5-2/h6-14,19H,4-5,15-18H2,1-3H3/p+1.
What are the key properties of [1-(4-ethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone?
[1-(4-ethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone has a molecular weight of 418.56 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-ethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone is sourced from PubChem (CID 7230572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).