N'-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethoxy]-2-methoxybenzenecarboximidamide

C22H25N3O3S — CID 55501090

IUPACN'-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethoxy]-2-methoxybenzenecarboximidamide
SMILESCOc1ccccc1/C(N)=N/OCC(=O)c1cc(C)n(CCc2cccs2)c1C
InChIInChI=1S/C22H25N3O3S/c1-15-13-19(16(2)25(15)11-10-17-7-6-12-29-17)20(26)14-28-24-22(23)18-8-4-5-9-21(18)27-3/h4-9,12-13H,10-11,14H2,1-3H3,(H2,23,24)
InChIKeyUWSLPRAPXXMRKT-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.94
Rot. Bonds9

About N'-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethoxy]-2-methoxybenzenecarboximidamide

N'-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethoxy]-2-methoxybenzenecarboximidamide (PubChem CID 55501090) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is N'-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethoxy]-2-methoxybenzenecarboximidamide.

Molecular Properties

Compound NameN'-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethoxy]-2-methoxybenzenecarboximidamide
PubChem CID55501090
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC NameN'-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethoxy]-2-methoxybenzenecarboximidamide
SMILESCOc1ccccc1/C(N)=N/OCC(=O)c1cc(C)n(CCc2cccs2)c1C
InChIInChI=1S/C22H25N3O3S/c1-15-13-19(16(2)25(15)11-10-17-7-6-12-29-17)20(26)14-28-24-22(23)18-8-4-5-9-21(18)27-3/h4-9,12-13H,10-11,14H2,1-3H3,(H2,23,24)
InChIKeyUWSLPRAPXXMRKT-UHFFFAOYSA-N
XLogP3.94
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethoxy]-2-(4-methyl-1,3-thiazol-2-yl)ethanimidamide
CID 78903928
[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 2-phenylacetate
CID 55372429
1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 26551436
[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
CID 16560195
[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] furan-3-carboxylate
CID 46648617
[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 2-acetamido-3-methylbenzoate
CID 24602068
1-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-3-methylurea
CID 53498545
[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 6-methylpyridine-3-carboxylate
CID 46512043
[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 4-cyanobenzoate
CID 7542431
[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate
CID 18291600
[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3,4-dimethoxybenzoate
CID 8011058
2-(3-acetylphenoxy)-1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]ethanone
CID 24607236

Frequently Asked Questions

What is the IUPAC name of N'-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethoxy]-2-methoxybenzenecarboximidamide?
The IUPAC name of N'-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethoxy]-2-methoxybenzenecarboximidamide (CID 55501090) is N'-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethoxy]-2-methoxybenzenecarboximidamide.
What is the SMILES notation for N'-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethoxy]-2-methoxybenzenecarboximidamide?
The canonical SMILES for N'-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethoxy]-2-methoxybenzenecarboximidamide is COc1ccccc1/C(N)=N/OCC(=O)c1cc(C)n(CCc2cccs2)c1C.
What is the InChIKey of N'-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethoxy]-2-methoxybenzenecarboximidamide?
The InChIKey is UWSLPRAPXXMRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-15-13-19(16(2)25(15)11-10-17-7-6-12-29-17)20(26)14-28-24-22(23)18-8-4-5-9-21(18)27-3/h4-9,12-13H,10-11,14H2,1-3H3,(H2,23,24).
What are the key properties of N'-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethoxy]-2-methoxybenzenecarboximidamide?
N'-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethoxy]-2-methoxybenzenecarboximidamide has a molecular weight of 411.53 g/mol, XLogP of 3.94, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethoxy]-2-methoxybenzenecarboximidamide is sourced from PubChem (CID 55501090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).