1-[4-[1-(2-ethoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazin-1-yl]ethanone

C26H29N3O3 — CID 42785312

IUPAC1-[4-[1-(2-ethoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazin-1-yl]ethanone
SMILESCCOc1ccccc1-n1c(-c2ccccc2)cc(C(=O)N2CCN(C(C)=O)CC2)c1C
InChIInChI=1S/C26H29N3O3/c1-4-32-25-13-9-8-12-23(25)29-19(2)22(18-24(29)21-10-6-5-7-11-21)26(31)28-16-14-27(15-17-28)20(3)30/h5-13,18H,4,14-17H2,1-3H3
InChIKeyJBQRNLQCWDFIRU-UHFFFAOYSA-N
MW431.54 g/mol
LogP4.16
Rot. Bonds5

About 1-[4-[1-(2-ethoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazin-1-yl]ethanone

1-[4-[1-(2-ethoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazin-1-yl]ethanone (PubChem CID 42785312) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is 1-[4-[1-(2-ethoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[1-(2-ethoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazin-1-yl]ethanone
PubChem CID42785312
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Name1-[4-[1-(2-ethoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazin-1-yl]ethanone
SMILESCCOc1ccccc1-n1c(-c2ccccc2)cc(C(=O)N2CCN(C(C)=O)CC2)c1C
InChIInChI=1S/C26H29N3O3/c1-4-32-25-13-9-8-12-23(25)29-19(2)22(18-24(29)21-10-6-5-7-11-21)26(31)28-16-14-27(15-17-28)20(3)30/h5-13,18H,4,14-17H2,1-3H3
InChIKeyJBQRNLQCWDFIRU-UHFFFAOYSA-N
XLogP4.16
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(2-ethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]methanone
CID 42665678
ethyl 4-[1-(2-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazine-1-carboxylate
CID 42665692
[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
CID 42785655
1-[4-(2-ethoxybenzoyl)piperazin-1-yl]ethanone
CID 78795110
1-[4-[5-(4-chlorophenyl)-1-(2-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]ethanone
CID 24718477
N-(3,4-dimethylphenyl)-1-(2-ethoxyphenyl)-2-methyl-5-phenylpyrrole-3-carboxamide
CID 46126484
1-[4-[5-(4-methoxyphenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]piperazin-1-yl]ethanone
CID 7231152
[1-(4-ethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone
CID 7230572
[5-(4-chlorophenyl)-1-(2-methoxyphenyl)-2-methylpyrrol-3-yl]-piperidin-1-ylmethanone
CID 7213262
4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]-N-(2-ethoxyphenyl)piperazine-1-carboxamide
CID 3886209
[4-[1-(2-chlorophenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazin-1-yl]-(3-fluorophenyl)methanone
CID 42788981
[4-(2-ethoxyphenyl)piperazin-1-yl]-(2-methyl-6-phenyl-3-pyridinyl)methanone
CID 35514867

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(2-ethoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[1-(2-ethoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazin-1-yl]ethanone (CID 42785312) is 1-[4-[1-(2-ethoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[1-(2-ethoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[1-(2-ethoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazin-1-yl]ethanone is CCOc1ccccc1-n1c(-c2ccccc2)cc(C(=O)N2CCN(C(C)=O)CC2)c1C.
What is the InChIKey of 1-[4-[1-(2-ethoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazin-1-yl]ethanone?
The InChIKey is JBQRNLQCWDFIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-4-32-25-13-9-8-12-23(25)29-19(2)22(18-24(29)21-10-6-5-7-11-21)26(31)28-16-14-27(15-17-28)20(3)30/h5-13,18H,4,14-17H2,1-3H3.
What are the key properties of 1-[4-[1-(2-ethoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazin-1-yl]ethanone?
1-[4-[1-(2-ethoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 431.54 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(2-ethoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 42785312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).