2-(3,4-dimethoxyphenyl)-N-[(E)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide

C29H28N4O5 — CID 126368990

IUPAC2-(3,4-dimethoxyphenyl)-N-[(E)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide
SMILESCOc1ccc(CC(=O)N/N=C/c2cc(C)n(-c3ccc(-c4ccc([N+](=O)[O-])cc4)cc3)c2C)cc1OC
InChIInChI=1S/C29H28N4O5/c1-19-15-24(18-30-31-29(34)17-21-5-14-27(37-3)28(16-21)38-4)20(2)32(19)25-10-6-22(7-11-25)23-8-12-26(13-9-23)33(35)36/h5-16,18H,17H2,1-4H3,(H,31,34)/b30-18+
InChIKeyNNOXVGJGIHBIKG-UXHLAJHPSA-N
MW512.57 g/mol
LogP5.38
Rot. Bonds9

About 2-(3,4-dimethoxyphenyl)-N-[(E)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide

2-(3,4-dimethoxyphenyl)-N-[(E)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide (PubChem CID 126368990) has the molecular formula C29H28N4O5 and a molecular weight of 512.57 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-[(E)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-N-[(E)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide
PubChem CID126368990
Molecular FormulaC29H28N4O5
Molecular Weight512.57 g/mol
Exact Mass512.21
IUPAC Name2-(3,4-dimethoxyphenyl)-N-[(E)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide
SMILESCOc1ccc(CC(=O)N/N=C/c2cc(C)n(-c3ccc(-c4ccc([N+](=O)[O-])cc4)cc3)c2C)cc1OC
InChIInChI=1S/C29H28N4O5/c1-19-15-24(18-30-31-29(34)17-21-5-14-27(37-3)28(16-21)38-4)20(2)32(19)25-10-6-22(7-11-25)23-8-12-26(13-9-23)33(35)36/h5-16,18H,17H2,1-4H3,(H,31,34)/b30-18+
InChIKeyNNOXVGJGIHBIKG-UXHLAJHPSA-N
XLogP5.38
TPSA107.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.57
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromophenyl)-N-[(Z)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide
CID 19061405
N-[(E)-[1-[4-(2,4-dinitrophenoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylacetamide
CID 126002192
2-bromo-N-[(E)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]benzamide
CID 17245347
N-[(Z)-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylideneamino]-2-phenylacetamide
CID 94845582
2-(2,4-dimethylphenyl)-N-[(Z)-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 92657787
N-[(Z)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]-4-propoxybenzamide
CID 92658995
N-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 92850733
1-(3,4-dimethoxyphenyl)-N-[(E)-[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]methylideneamino]methanamine
CID 133169077
N-[(Z)-[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-nitroaniline
CID 126071250
2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
CID 98093625
N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 3929054
2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(Z)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
CID 126119445

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[(E)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[(E)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide (CID 126368990) is 2-(3,4-dimethoxyphenyl)-N-[(E)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-N-[(E)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-[(E)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide is COc1ccc(CC(=O)N/N=C/c2cc(C)n(-c3ccc(-c4ccc([N+](=O)[O-])cc4)cc3)c2C)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-N-[(E)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide?
The InChIKey is NNOXVGJGIHBIKG-UXHLAJHPSA-N. The full InChI is InChI=1S/C29H28N4O5/c1-19-15-24(18-30-31-29(34)17-21-5-14-27(37-3)28(16-21)38-4)20(2)32(19)25-10-6-22(7-11-25)23-8-12-26(13-9-23)33(35)36/h5-16,18H,17H2,1-4H3,(H,31,34)/b30-18+.
What are the key properties of 2-(3,4-dimethoxyphenyl)-N-[(E)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide?
2-(3,4-dimethoxyphenyl)-N-[(E)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide has a molecular weight of 512.57 g/mol, XLogP of 5.38, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-N-[(E)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide is sourced from PubChem (CID 126368990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).