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

C22H23N3O3 — CID 6903297

IUPACN-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2cc(C)n(-c3ccccc3)c2C)cc1OC
InChIInChI=1S/C22H23N3O3/c1-15-12-19(16(2)25(15)18-8-6-5-7-9-18)22(26)24-23-14-17-10-11-20(27-3)21(13-17)28-4/h5-14H,1-4H3,(H,24,26)/b23-14+
InChIKeySDYUIZQBSDQKJW-OEAKJJBVSA-N
MW377.44 g/mol
LogP3.88
Rot. Bonds6

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

N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide (PubChem CID 6903297) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide
PubChem CID6903297
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC NameN-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2cc(C)n(-c3ccccc3)c2C)cc1OC
InChIInChI=1S/C22H23N3O3/c1-15-12-19(16(2)25(15)18-8-6-5-7-9-18)22(26)24-23-14-17-10-11-20(27-3)21(13-17)28-4/h5-14H,1-4H3,(H,24,26)/b23-14+
InChIKeySDYUIZQBSDQKJW-OEAKJJBVSA-N
XLogP3.88
TPSA64.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide?
The IUPAC name of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide (CID 6903297) is N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide.
What is the SMILES notation for N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide?
The canonical SMILES for N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide is COc1ccc(/C=N/NC(=O)c2cc(C)n(-c3ccccc3)c2C)cc1OC.
What is the InChIKey of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide?
The InChIKey is SDYUIZQBSDQKJW-OEAKJJBVSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-15-12-19(16(2)25(15)18-8-6-5-7-9-18)22(26)24-23-14-17-10-11-20(27-3)21(13-17)28-4/h5-14H,1-4H3,(H,24,26)/b23-14+.
What are the key properties of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide?
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide has a molecular weight of 377.44 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide is sourced from PubChem (CID 6903297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).