1-[(2,4-dimethoxyphenyl)methyl]-N'-hydroxy-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole-5-carboximidamide

C21H23N3O4 — CID 138703313

IUPAC1-[(2,4-dimethoxyphenyl)methyl]-N'-hydroxy-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole-5-carboximidamide
SMILESCOc1ccc(CN2C(=O)CC3Cc4c(/C(N)=N/O)cccc4C32)c(OC)c1
InChIInChI=1S/C21H23N3O4/c1-27-14-7-6-12(18(10-14)28-2)11-24-19(25)9-13-8-17-15(20(13)24)4-3-5-16(17)21(22)23-26/h3-7,10,13,20,26H,8-9,11H2,1-2H3,(H2,22,23)
InChIKeyKEWGDKUBGPJIQF-UHFFFAOYSA-N
MW381.43 g/mol
LogP2.44
Rot. Bonds5

About 1-[(2,4-dimethoxyphenyl)methyl]-N'-hydroxy-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole-5-carboximidamide

1-[(2,4-dimethoxyphenyl)methyl]-N'-hydroxy-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole-5-carboximidamide (PubChem CID 138703313) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is 1-[(2,4-dimethoxyphenyl)methyl]-N'-hydroxy-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole-5-carboximidamide.

Molecular Properties

Compound Name1-[(2,4-dimethoxyphenyl)methyl]-N'-hydroxy-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole-5-carboximidamide
PubChem CID138703313
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name1-[(2,4-dimethoxyphenyl)methyl]-N'-hydroxy-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole-5-carboximidamide
SMILESCOc1ccc(CN2C(=O)CC3Cc4c(/C(N)=N/O)cccc4C32)c(OC)c1
InChIInChI=1S/C21H23N3O4/c1-27-14-7-6-12(18(10-14)28-2)11-24-19(25)9-13-8-17-15(20(13)24)4-3-5-16(17)21(22)23-26/h3-7,10,13,20,26H,8-9,11H2,1-2H3,(H2,22,23)
InChIKeyKEWGDKUBGPJIQF-UHFFFAOYSA-N
XLogP2.44
TPSA97.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(2,4-dimethoxyphenyl)methyl]-4-methylazetidin-2-one
CID 154478411
(3aS,7aS)-1-[(2,4-dimethoxyphenyl)methyl]-3,3a,4,5,7,7a-hexahydroindole-2,6-dione
CID 124567118
(3R)-1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 97032922
1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 83290643
4-(2-diazoacetyl)-1-[(2,4-dimethoxyphenyl)methyl]azetidin-2-one
CID 54501513
(3S,4R)-3-amino-1-[(2,4-dimethoxyphenyl)methyl]-4-phenylazetidin-2-one
CID 131864147
1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 11254461
3-[(2,4-dimethoxyphenyl)methyl]-2-phenyl-1,3-thiazolidin-4-one
CID 3364684
(3S,4S)-1-[(2,4-dimethoxyphenyl)methyl]-4-(methoxymethyl)-3-methylazetidin-2-one
CID 118485372
(4R)-1-[(2,4-dimethoxyphenyl)methyl]-4-methyl-3,4-dihydropyridin-2-one
CID 102049603
1-[(2,4-dimethoxyphenyl)methyl]-6-ethylpiperazine-2,5-dione
CID 64971367
2-(2-ethylphenoxy)-N'-hydroxy-4-methoxybenzenecarboximidamide
CID 81297321

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-N'-hydroxy-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole-5-carboximidamide?
The IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-N'-hydroxy-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole-5-carboximidamide (CID 138703313) is 1-[(2,4-dimethoxyphenyl)methyl]-N'-hydroxy-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole-5-carboximidamide.
What is the SMILES notation for 1-[(2,4-dimethoxyphenyl)methyl]-N'-hydroxy-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole-5-carboximidamide?
The canonical SMILES for 1-[(2,4-dimethoxyphenyl)methyl]-N'-hydroxy-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole-5-carboximidamide is COc1ccc(CN2C(=O)CC3Cc4c(/C(N)=N/O)cccc4C32)c(OC)c1.
What is the InChIKey of 1-[(2,4-dimethoxyphenyl)methyl]-N'-hydroxy-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole-5-carboximidamide?
The InChIKey is KEWGDKUBGPJIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-27-14-7-6-12(18(10-14)28-2)11-24-19(25)9-13-8-17-15(20(13)24)4-3-5-16(17)21(22)23-26/h3-7,10,13,20,26H,8-9,11H2,1-2H3,(H2,22,23).
What are the key properties of 1-[(2,4-dimethoxyphenyl)methyl]-N'-hydroxy-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole-5-carboximidamide?
1-[(2,4-dimethoxyphenyl)methyl]-N'-hydroxy-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole-5-carboximidamide has a molecular weight of 381.43 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethoxyphenyl)methyl]-N'-hydroxy-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole-5-carboximidamide is sourced from PubChem (CID 138703313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).