2,5-dimethyl-N-[(4-phenoxyphenyl)methylideneamino]-1-phenylpyrrole-3-carboxamide

C26H23N3O2 — CID 2403557

IUPAC2,5-dimethyl-N-[(4-phenoxyphenyl)methylideneamino]-1-phenylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)NN=Cc2ccc(Oc3ccccc3)cc2)c(C)n1-c1ccccc1
InChIInChI=1S/C26H23N3O2/c1-19-17-25(20(2)29(19)22-9-5-3-6-10-22)26(30)28-27-18-21-13-15-24(16-14-21)31-23-11-7-4-8-12-23/h3-18H,1-2H3,(H,28,30)
InChIKeyNMGQNJFLSRRKDE-UHFFFAOYSA-N
MW409.49 g/mol
LogP5.65
Rot. Bonds6

About 2,5-dimethyl-N-[(4-phenoxyphenyl)methylideneamino]-1-phenylpyrrole-3-carboxamide

2,5-dimethyl-N-[(4-phenoxyphenyl)methylideneamino]-1-phenylpyrrole-3-carboxamide (PubChem CID 2403557) has the molecular formula C26H23N3O2 and a molecular weight of 409.49 g/mol. Its IUPAC name is 2,5-dimethyl-N-[(4-phenoxyphenyl)methylideneamino]-1-phenylpyrrole-3-carboxamide.

Molecular Properties

Compound Name2,5-dimethyl-N-[(4-phenoxyphenyl)methylideneamino]-1-phenylpyrrole-3-carboxamide
PubChem CID2403557
Molecular FormulaC26H23N3O2
Molecular Weight409.49 g/mol
Exact Mass409.18
IUPAC Name2,5-dimethyl-N-[(4-phenoxyphenyl)methylideneamino]-1-phenylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)NN=Cc2ccc(Oc3ccccc3)cc2)c(C)n1-c1ccccc1
InChIInChI=1S/C26H23N3O2/c1-19-17-25(20(2)29(19)22-9-5-3-6-10-22)26(30)28-27-18-21-13-15-24(16-14-21)31-23-11-7-4-8-12-23/h3-18H,1-2H3,(H,28,30)
InChIKeyNMGQNJFLSRRKDE-UHFFFAOYSA-N
XLogP5.65
TPSA55.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.49
LogP ≤ 55.65
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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Related Compounds

N-[(E)-benzylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide
CID 42991403
N-[(Z)-(4-acetamidophenyl)methylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide
CID 7929263
N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide
CID 7929317
N-[(Z)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide
CID 7929430
N-[(Z)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide
CID 7929253
N-[(2-hydroxy-4-propoxyphenyl)methylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide
CID 2368103
N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide
CID 7929290
N-[(E)-[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide
CID 16553500
N-[(E)-(4-methoxyphenyl)methylideneamino]-4-phenoxybenzamide
CID 166606581
4-methoxy-N-[(E)-(4-phenoxyphenyl)methylideneamino]benzamide
CID 96843104
1-(4-fluorophenyl)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2,5-dimethylpyrrole-3-carboxamide
CID 135519903
[(E)-[4-(4-phenoxyphenoxy)phenyl]methylideneamino]urea
CID 10593753

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-N-[(4-phenoxyphenyl)methylideneamino]-1-phenylpyrrole-3-carboxamide?
The IUPAC name of 2,5-dimethyl-N-[(4-phenoxyphenyl)methylideneamino]-1-phenylpyrrole-3-carboxamide (CID 2403557) is 2,5-dimethyl-N-[(4-phenoxyphenyl)methylideneamino]-1-phenylpyrrole-3-carboxamide.
What is the SMILES notation for 2,5-dimethyl-N-[(4-phenoxyphenyl)methylideneamino]-1-phenylpyrrole-3-carboxamide?
The canonical SMILES for 2,5-dimethyl-N-[(4-phenoxyphenyl)methylideneamino]-1-phenylpyrrole-3-carboxamide is Cc1cc(C(=O)NN=Cc2ccc(Oc3ccccc3)cc2)c(C)n1-c1ccccc1.
What is the InChIKey of 2,5-dimethyl-N-[(4-phenoxyphenyl)methylideneamino]-1-phenylpyrrole-3-carboxamide?
The InChIKey is NMGQNJFLSRRKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O2/c1-19-17-25(20(2)29(19)22-9-5-3-6-10-22)26(30)28-27-18-21-13-15-24(16-14-21)31-23-11-7-4-8-12-23/h3-18H,1-2H3,(H,28,30).
What are the key properties of 2,5-dimethyl-N-[(4-phenoxyphenyl)methylideneamino]-1-phenylpyrrole-3-carboxamide?
2,5-dimethyl-N-[(4-phenoxyphenyl)methylideneamino]-1-phenylpyrrole-3-carboxamide has a molecular weight of 409.49 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-N-[(4-phenoxyphenyl)methylideneamino]-1-phenylpyrrole-3-carboxamide is sourced from PubChem (CID 2403557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).