2-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidenehydrazinylidene]-1,2-diphenylethanone

C24H25N3O2 — CID 3249979

IUPAC2-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidenehydrazinylidene]-1,2-diphenylethanone
SMILESCOCCn1c(C)cc(C=NN=C(C(=O)c2ccccc2)c2ccccc2)c1C
InChIInChI=1S/C24H25N3O2/c1-18-16-22(19(2)27(18)14-15-29-3)17-25-26-23(20-10-6-4-7-11-20)24(28)21-12-8-5-9-13-21/h4-13,16-17H,14-15H2,1-3H3
InChIKeyKYKUNXXAOFXRQB-UHFFFAOYSA-N
MW387.48 g/mol
LogP4.46
Rot. Bonds8

About 2-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidenehydrazinylidene]-1,2-diphenylethanone

2-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidenehydrazinylidene]-1,2-diphenylethanone (PubChem CID 3249979) has the molecular formula C24H25N3O2 and a molecular weight of 387.48 g/mol. Its IUPAC name is 2-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidenehydrazinylidene]-1,2-diphenylethanone.

Molecular Properties

Compound Name2-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidenehydrazinylidene]-1,2-diphenylethanone
PubChem CID3249979
Molecular FormulaC24H25N3O2
Molecular Weight387.48 g/mol
Exact Mass387.19
IUPAC Name2-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidenehydrazinylidene]-1,2-diphenylethanone
SMILESCOCCn1c(C)cc(C=NN=C(C(=O)c2ccccc2)c2ccccc2)c1C
InChIInChI=1S/C24H25N3O2/c1-18-16-22(19(2)27(18)14-15-29-3)17-25-26-23(20-10-6-4-7-11-20)24(28)21-12-8-5-9-13-21/h4-13,16-17H,14-15H2,1-3H3
InChIKeyKYKUNXXAOFXRQB-UHFFFAOYSA-N
XLogP4.46
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,5-dimethyl-4-[(Z)-[(Z)-(2-oxo-1,2-diphenylethylidene)hydrazinylidene]methyl]pyrrole-2-carbonitrile
CID 9074428
4-tert-butyl-N-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 3313861
1-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea
CID 5021371
N'-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 4020093
3-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylquinazolin-4-one
CID 4044155
N-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 3430156
N-[(Z)-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(5-phenyltetrazol-2-yl)methyl]benzamide
CID 30238170
2-[1-(2-methoxyethyl)-5-methyl-3-phenylpyrrol-2-yl]-2-oxoacetyl chloride
CID 86654678
(2E)-2-[(E)-(3-ethoxy-2-hydroxyphenyl)methylidenehydrazinylidene]-1,2-diphenylethanone
CID 135736502
N-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]phthalazin-1-amine
CID 6795834
3-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 3679250
2,5-dimethyl-1-(2-phenoxyethyl)pyrrole-3-carbaldehyde
CID 6493745

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidenehydrazinylidene]-1,2-diphenylethanone?
The IUPAC name of 2-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidenehydrazinylidene]-1,2-diphenylethanone (CID 3249979) is 2-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidenehydrazinylidene]-1,2-diphenylethanone.
What is the SMILES notation for 2-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidenehydrazinylidene]-1,2-diphenylethanone?
The canonical SMILES for 2-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidenehydrazinylidene]-1,2-diphenylethanone is COCCn1c(C)cc(C=NN=C(C(=O)c2ccccc2)c2ccccc2)c1C.
What is the InChIKey of 2-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidenehydrazinylidene]-1,2-diphenylethanone?
The InChIKey is KYKUNXXAOFXRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O2/c1-18-16-22(19(2)27(18)14-15-29-3)17-25-26-23(20-10-6-4-7-11-20)24(28)21-12-8-5-9-13-21/h4-13,16-17H,14-15H2,1-3H3.
What are the key properties of 2-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidenehydrazinylidene]-1,2-diphenylethanone?
2-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidenehydrazinylidene]-1,2-diphenylethanone has a molecular weight of 387.48 g/mol, XLogP of 4.46, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidenehydrazinylidene]-1,2-diphenylethanone is sourced from PubChem (CID 3249979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).