methyl N-[(E)-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]carbamate

C17H21N3O2 — CID 21157862

IUPACmethyl N-[(E)-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]carbamate
SMILESCCc1ccc(-n2c(C)cc(/C=N/NC(=O)OC)c2C)cc1
InChIInChI=1S/C17H21N3O2/c1-5-14-6-8-16(9-7-14)20-12(2)10-15(13(20)3)11-18-19-17(21)22-4/h6-11H,5H2,1-4H3,(H,19,21)/b18-11+
InChIKeyUPTQLJUIIWGLMU-WOJGMQOQSA-N
MW299.37 g/mol
LogP3.35
Rot. Bonds4

About methyl N-[(E)-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]carbamate

methyl N-[(E)-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]carbamate (PubChem CID 21157862) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is methyl N-[(E)-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]carbamate.

Molecular Properties

Compound Namemethyl N-[(E)-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]carbamate
PubChem CID21157862
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Namemethyl N-[(E)-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]carbamate
SMILESCCc1ccc(-n2c(C)cc(/C=N/NC(=O)OC)c2C)cc1
InChIInChI=1S/C17H21N3O2/c1-5-14-6-8-16(9-7-14)20-12(2)10-15(13(20)3)11-18-19-17(21)22-4/h6-11H,5H2,1-4H3,(H,19,21)/b18-11+
InChIKeyUPTQLJUIIWGLMU-WOJGMQOQSA-N
XLogP3.35
TPSA55.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(E)-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]carbamate?
The IUPAC name of methyl N-[(E)-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]carbamate (CID 21157862) is methyl N-[(E)-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]carbamate.
What is the SMILES notation for methyl N-[(E)-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]carbamate?
The canonical SMILES for methyl N-[(E)-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]carbamate is CCc1ccc(-n2c(C)cc(/C=N/NC(=O)OC)c2C)cc1.
What is the InChIKey of methyl N-[(E)-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]carbamate?
The InChIKey is UPTQLJUIIWGLMU-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-5-14-6-8-16(9-7-14)20-12(2)10-15(13(20)3)11-18-19-17(21)22-4/h6-11H,5H2,1-4H3,(H,19,21)/b18-11+.
What are the key properties of methyl N-[(E)-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]carbamate?
methyl N-[(E)-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]carbamate has a molecular weight of 299.37 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E)-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]carbamate is sourced from PubChem (CID 21157862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).