4-tert-butyl-N-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide

C21H29N3O2 — CID 3313861

IUPAC4-tert-butyl-N-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
SMILESCOCCn1c(C)cc(C=NNC(=O)c2ccc(C(C)(C)C)cc2)c1C
InChIInChI=1S/C21H29N3O2/c1-15-13-18(16(2)24(15)11-12-26-6)14-22-23-20(25)17-7-9-19(10-8-17)21(3,4)5/h7-10,13-14H,11-12H2,1-6H3,(H,23,25)
InChIKeyZUBXIPCLCNJWJI-UHFFFAOYSA-N
MW355.48 g/mol
LogP3.81
Rot. Bonds6

About 4-tert-butyl-N-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide

4-tert-butyl-N-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide (PubChem CID 3313861) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is 4-tert-butyl-N-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
PubChem CID3313861
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name4-tert-butyl-N-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
SMILESCOCCn1c(C)cc(C=NNC(=O)c2ccc(C(C)(C)C)cc2)c1C
InChIInChI=1S/C21H29N3O2/c1-15-13-18(16(2)24(15)11-12-26-6)14-22-23-20(25)17-7-9-19(10-8-17)21(3,4)5/h7-10,13-14H,11-12H2,1-6H3,(H,23,25)
InChIKeyZUBXIPCLCNJWJI-UHFFFAOYSA-N
XLogP3.81
TPSA55.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-tert-butyl-N-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 4020093
N-[(Z)-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(5-phenyltetrazol-2-yl)methyl]benzamide
CID 30238170
1-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea
CID 5021371
2-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidenehydrazinylidene]-1,2-diphenylethanone
CID 3249979
N-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 3430156
N-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methoxybenzamide
CID 4605846
4-acetamido-N-[(1,2,5-trimethylpyrrol-3-yl)methylideneamino]benzamide
CID 967704
N-[(Z)-(1-ethyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-3-hydroxy-4-iodobenzamide
CID 126074993
4-tert-butyl-N-[(E)-(2-hydroxy-4-methoxyphenyl)methylideneamino]benzamide
CID 135613078
4-tert-butyl-N-[(Z)-(3,5-dimethoxyphenyl)methylideneamino]benzamide
CID 7414381
4-tert-butyl-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]benzamide
CID 6868928
4-ethoxy-N-[(E)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 17246337

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide?
The IUPAC name of 4-tert-butyl-N-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide (CID 3313861) is 4-tert-butyl-N-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide?
The canonical SMILES for 4-tert-butyl-N-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide is COCCn1c(C)cc(C=NNC(=O)c2ccc(C(C)(C)C)cc2)c1C.
What is the InChIKey of 4-tert-butyl-N-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide?
The InChIKey is ZUBXIPCLCNJWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-15-13-18(16(2)24(15)11-12-26-6)14-22-23-20(25)17-7-9-19(10-8-17)21(3,4)5/h7-10,13-14H,11-12H2,1-6H3,(H,23,25).
What are the key properties of 4-tert-butyl-N-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide?
4-tert-butyl-N-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide has a molecular weight of 355.48 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide is sourced from PubChem (CID 3313861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).