(Z)-1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-phenylmethoxymethanimine

C21H22N2O — CID 134144226

IUPAC(Z)-1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-phenylmethoxymethanimine
SMILESCc1ccc(-n2c(C)cc(/C=N\OCc3ccccc3)c2C)cc1
InChIInChI=1S/C21H22N2O/c1-16-9-11-21(12-10-16)23-17(2)13-20(18(23)3)14-22-24-15-19-7-5-4-6-8-19/h4-14H,15H2,1-3H3/b22-14-
InChIKeyZPNZRHANXRLBDB-HMAPJEAMSA-N
MW318.42 g/mol
LogP4.95
Rot. Bonds5

About (Z)-1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-phenylmethoxymethanimine

(Z)-1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-phenylmethoxymethanimine (PubChem CID 134144226) has the molecular formula C21H22N2O and a molecular weight of 318.42 g/mol. Its IUPAC name is (Z)-1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-phenylmethoxymethanimine.

Molecular Properties

Compound Name(Z)-1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-phenylmethoxymethanimine
PubChem CID134144226
Molecular FormulaC21H22N2O
Molecular Weight318.42 g/mol
Exact Mass318.17
IUPAC Name(Z)-1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-phenylmethoxymethanimine
SMILESCc1ccc(-n2c(C)cc(/C=N\OCc3ccccc3)c2C)cc1
InChIInChI=1S/C21H22N2O/c1-16-9-11-21(12-10-16)23-17(2)13-20(18(23)3)14-22-24-15-19-7-5-4-6-8-19/h4-14H,15H2,1-3H3/b22-14-
InChIKeyZPNZRHANXRLBDB-HMAPJEAMSA-N
XLogP4.95
TPSA26.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (Z)-1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-phenylmethoxymethanimine?
The IUPAC name of (Z)-1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-phenylmethoxymethanimine (CID 134144226) is (Z)-1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-phenylmethoxymethanimine.
What is the SMILES notation for (Z)-1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-phenylmethoxymethanimine?
The canonical SMILES for (Z)-1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-phenylmethoxymethanimine is Cc1ccc(-n2c(C)cc(/C=N\OCc3ccccc3)c2C)cc1.
What is the InChIKey of (Z)-1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-phenylmethoxymethanimine?
The InChIKey is ZPNZRHANXRLBDB-HMAPJEAMSA-N. The full InChI is InChI=1S/C21H22N2O/c1-16-9-11-21(12-10-16)23-17(2)13-20(18(23)3)14-22-24-15-19-7-5-4-6-8-19/h4-14H,15H2,1-3H3/b22-14-.
What are the key properties of (Z)-1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-phenylmethoxymethanimine?
(Z)-1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-phenylmethoxymethanimine has a molecular weight of 318.42 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-phenylmethoxymethanimine is sourced from PubChem (CID 134144226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).