1-[2,5-dimethyl-1-(4-phenylmethoxyphenyl)pyrrol-3-yl]-N-(4-morpholin-4-ylphenyl)methanimine

C30H31N3O2 — CID 5011021

IUPAC1-[2,5-dimethyl-1-(4-phenylmethoxyphenyl)pyrrol-3-yl]-N-(4-morpholin-4-ylphenyl)methanimine
SMILESCc1cc(/C=N/c2ccc(N3CCOCC3)cc2)c(C)n1-c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C30H31N3O2/c1-23-20-26(21-31-27-8-10-28(11-9-27)32-16-18-34-19-17-32)24(2)33(23)29-12-14-30(15-13-29)35-22-25-6-4-3-5-7-25/h3-15,20-21H,16-19,22H2,1-2H3/b31-21+
InChIKeyRAXNWXNQOZQGBB-NJZRLIGZSA-N
MW465.60 g/mol
LogP6.26
Rot. Bonds7

About 1-[2,5-dimethyl-1-(4-phenylmethoxyphenyl)pyrrol-3-yl]-N-(4-morpholin-4-ylphenyl)methanimine

1-[2,5-dimethyl-1-(4-phenylmethoxyphenyl)pyrrol-3-yl]-N-(4-morpholin-4-ylphenyl)methanimine (PubChem CID 5011021) has the molecular formula C30H31N3O2 and a molecular weight of 465.60 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-(4-phenylmethoxyphenyl)pyrrol-3-yl]-N-(4-morpholin-4-ylphenyl)methanimine.

Molecular Properties

Compound Name1-[2,5-dimethyl-1-(4-phenylmethoxyphenyl)pyrrol-3-yl]-N-(4-morpholin-4-ylphenyl)methanimine
PubChem CID5011021
Molecular FormulaC30H31N3O2
Molecular Weight465.60 g/mol
Exact Mass465.24
IUPAC Name1-[2,5-dimethyl-1-(4-phenylmethoxyphenyl)pyrrol-3-yl]-N-(4-morpholin-4-ylphenyl)methanimine
SMILESCc1cc(/C=N/c2ccc(N3CCOCC3)cc2)c(C)n1-c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C30H31N3O2/c1-23-20-26(21-31-27-8-10-28(11-9-27)32-16-18-34-19-17-32)24(2)33(23)29-12-14-30(15-13-29)35-22-25-6-4-3-5-7-25/h3-15,20-21H,16-19,22H2,1-2H3/b31-21+
InChIKeyRAXNWXNQOZQGBB-NJZRLIGZSA-N
XLogP6.26
TPSA38.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.60
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-1-(4-phenylmethoxyphenyl)pyrrol-3-yl]-N-(4-morpholin-4-ylphenyl)methanimine?
The IUPAC name of 1-[2,5-dimethyl-1-(4-phenylmethoxyphenyl)pyrrol-3-yl]-N-(4-morpholin-4-ylphenyl)methanimine (CID 5011021) is 1-[2,5-dimethyl-1-(4-phenylmethoxyphenyl)pyrrol-3-yl]-N-(4-morpholin-4-ylphenyl)methanimine.
What is the SMILES notation for 1-[2,5-dimethyl-1-(4-phenylmethoxyphenyl)pyrrol-3-yl]-N-(4-morpholin-4-ylphenyl)methanimine?
The canonical SMILES for 1-[2,5-dimethyl-1-(4-phenylmethoxyphenyl)pyrrol-3-yl]-N-(4-morpholin-4-ylphenyl)methanimine is Cc1cc(/C=N/c2ccc(N3CCOCC3)cc2)c(C)n1-c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 1-[2,5-dimethyl-1-(4-phenylmethoxyphenyl)pyrrol-3-yl]-N-(4-morpholin-4-ylphenyl)methanimine?
The InChIKey is RAXNWXNQOZQGBB-NJZRLIGZSA-N. The full InChI is InChI=1S/C30H31N3O2/c1-23-20-26(21-31-27-8-10-28(11-9-27)32-16-18-34-19-17-32)24(2)33(23)29-12-14-30(15-13-29)35-22-25-6-4-3-5-7-25/h3-15,20-21H,16-19,22H2,1-2H3/b31-21+.
What are the key properties of 1-[2,5-dimethyl-1-(4-phenylmethoxyphenyl)pyrrol-3-yl]-N-(4-morpholin-4-ylphenyl)methanimine?
1-[2,5-dimethyl-1-(4-phenylmethoxyphenyl)pyrrol-3-yl]-N-(4-morpholin-4-ylphenyl)methanimine has a molecular weight of 465.60 g/mol, XLogP of 6.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dimethyl-1-(4-phenylmethoxyphenyl)pyrrol-3-yl]-N-(4-morpholin-4-ylphenyl)methanimine is sourced from PubChem (CID 5011021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).