1-[(E)-(4-acetamidophenyl)methylideneamino]-N-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxamide

C22H26N4O4 — CID 110194215

IUPAC1-[(E)-(4-acetamidophenyl)methylideneamino]-N-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(NC(=O)C2CCCN2/N=C/c2ccc(NC(C)=O)cc2)cc1OC
InChIInChI=1S/C22H26N4O4/c1-15(27)24-17-8-6-16(7-9-17)14-23-26-12-4-5-19(26)22(28)25-18-10-11-20(29-2)21(13-18)30-3/h6-11,13-14,19H,4-5,12H2,1-3H3,(H,24,27)(H,25,28)/b23-14+
InChIKeyWHDJEXJDLOMAHK-OEAKJJBVSA-N
MW410.47 g/mol
LogP3.10
Rot. Bonds7

About 1-[(E)-(4-acetamidophenyl)methylideneamino]-N-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxamide

1-[(E)-(4-acetamidophenyl)methylideneamino]-N-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxamide (PubChem CID 110194215) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is 1-[(E)-(4-acetamidophenyl)methylideneamino]-N-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[(E)-(4-acetamidophenyl)methylideneamino]-N-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxamide
PubChem CID110194215
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Name1-[(E)-(4-acetamidophenyl)methylideneamino]-N-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(NC(=O)C2CCCN2/N=C/c2ccc(NC(C)=O)cc2)cc1OC
InChIInChI=1S/C22H26N4O4/c1-15(27)24-17-8-6-16(7-9-17)14-23-26-12-4-5-19(26)22(28)25-18-10-11-20(29-2)21(13-18)30-3/h6-11,13-14,19H,4-5,12H2,1-3H3,(H,24,27)(H,25,28)/b23-14+
InChIKeyWHDJEXJDLOMAHK-OEAKJJBVSA-N
XLogP3.10
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-carbamoylphenyl)-1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]pyrrolidine-2-carboxamide
CID 110194171
N-(4-acetamidophenyl)-1-[(E)-(4-methoxy-3-propan-2-yloxyphenyl)methylideneamino]piperidine-2-carboxamide
CID 110194218
N-(4-carbamoylphenyl)-1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]piperidine-2-carboxamide
CID 10341505
(2R)-N-[4-methoxy-3-(2-methylpropoxy)phenyl]-1-[(Z)-[4-methoxy-3-(2-methylpropoxy)phenyl]methylideneamino]piperidine-2-carboxamide
CID 40586803
(2R)-N-(3,4-dimethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 1352742
(2S)-N-(3,4-dimethoxyphenyl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide
CID 7104630
N-(4-acetamidophenyl)-1-[(3,4-dimethoxyphenyl)methyl]piperidine-2-carboxamide
CID 110194272
N-[4-methoxy-3-(2-methylpropoxy)phenyl]-1-[(E)-1H-pyrrol-2-ylmethylideneamino]piperidine-2-carboxamide
CID 135517407
1-(benzenesulfonyl)-N-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxamide
CID 46586257
1-[(E)-[4-methoxy-3-(2-methylpropoxy)phenyl]methylideneamino]-N-naphthalen-1-ylpiperidine-2-carboxamide
CID 10027240
N-(2-carbamoylphenyl)-1-[(E)-[4-methoxy-3-(2-methylpropoxy)phenyl]methylideneamino]piperidine-2-carboxamide
CID 110194180
(2S)-N-(3,4-dimethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]piperidine-2-carboxamide
CID 1129906

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(4-acetamidophenyl)methylideneamino]-N-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-[(E)-(4-acetamidophenyl)methylideneamino]-N-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxamide (CID 110194215) is 1-[(E)-(4-acetamidophenyl)methylideneamino]-N-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[(E)-(4-acetamidophenyl)methylideneamino]-N-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[(E)-(4-acetamidophenyl)methylideneamino]-N-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxamide is COc1ccc(NC(=O)C2CCCN2/N=C/c2ccc(NC(C)=O)cc2)cc1OC.
What is the InChIKey of 1-[(E)-(4-acetamidophenyl)methylideneamino]-N-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxamide?
The InChIKey is WHDJEXJDLOMAHK-OEAKJJBVSA-N. The full InChI is InChI=1S/C22H26N4O4/c1-15(27)24-17-8-6-16(7-9-17)14-23-26-12-4-5-19(26)22(28)25-18-10-11-20(29-2)21(13-18)30-3/h6-11,13-14,19H,4-5,12H2,1-3H3,(H,24,27)(H,25,28)/b23-14+.
What are the key properties of 1-[(E)-(4-acetamidophenyl)methylideneamino]-N-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxamide?
1-[(E)-(4-acetamidophenyl)methylideneamino]-N-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxamide has a molecular weight of 410.47 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(4-acetamidophenyl)methylideneamino]-N-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 110194215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).