N-[(E)-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylbenzamide

C22H22N4O4 — CID 19061018

IUPACN-[(E)-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylbenzamide
SMILESCOc1cc([N+](=O)[O-])ccc1-n1c(C)cc(/C=N/NC(=O)c2ccccc2C)c1C
InChIInChI=1S/C22H22N4O4/c1-14-7-5-6-8-19(14)22(27)24-23-13-17-11-15(2)25(16(17)3)20-10-9-18(26(28)29)12-21(20)30-4/h5-13H,1-4H3,(H,24,27)/b23-13+
InChIKeyHWDIMMJMJFSHDQ-YDZHTSKRSA-N
MW406.44 g/mol
LogP4.08
Rot. Bonds6

About N-[(E)-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylbenzamide

N-[(E)-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylbenzamide (PubChem CID 19061018) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is N-[(E)-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylbenzamide.

Molecular Properties

Compound NameN-[(E)-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylbenzamide
PubChem CID19061018
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC NameN-[(E)-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylbenzamide
SMILESCOc1cc([N+](=O)[O-])ccc1-n1c(C)cc(/C=N/NC(=O)c2ccccc2C)c1C
InChIInChI=1S/C22H22N4O4/c1-14-7-5-6-8-19(14)22(27)24-23-13-17-11-15(2)25(16(17)3)20-10-9-18(26(28)29)12-21(20)30-4/h5-13H,1-4H3,(H,24,27)/b23-13+
InChIKeyHWDIMMJMJFSHDQ-YDZHTSKRSA-N
XLogP4.08
TPSA98.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze N-[(E)-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-hydroxy-N-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]naphthalene-2-carboxamide
CID 3905705
N-[(E)-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]naphthalene-2-carboxamide
CID 126008480
N-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(trifluoromethyl)benzamide
CID 1286043
2-bromo-N-[(Z)-[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]methylideneamino]benzamide
CID 29147049
2-(2,4-dimethylphenyl)-N-[(Z)-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 92657787
4-chloro-N-[(Z)-[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 126199866
N-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-2-methylbenzamide
CID 5370784
N-[(E)-[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrol-3-yl]methylideneamino]naphthalene-2-carboxamide
CID 126006317
N-[(E)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-2-methylbenzamide
CID 19060930
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-(2-methyl-4-nitrophenyl)pyrrol-3-yl]methylideneamino]-3-(trifluoromethyl)benzamide
CID 39428454
N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2-hydroxy-4-methoxybenzamide
CID 126395826

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylbenzamide?
The IUPAC name of N-[(E)-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylbenzamide (CID 19061018) is N-[(E)-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylbenzamide.
What is the SMILES notation for N-[(E)-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylbenzamide?
The canonical SMILES for N-[(E)-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylbenzamide is COc1cc([N+](=O)[O-])ccc1-n1c(C)cc(/C=N/NC(=O)c2ccccc2C)c1C.
What is the InChIKey of N-[(E)-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylbenzamide?
The InChIKey is HWDIMMJMJFSHDQ-YDZHTSKRSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-14-7-5-6-8-19(14)22(27)24-23-13-17-11-15(2)25(16(17)3)20-10-9-18(26(28)29)12-21(20)30-4/h5-13H,1-4H3,(H,24,27)/b23-13+.
What are the key properties of N-[(E)-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylbenzamide?
N-[(E)-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylbenzamide has a molecular weight of 406.44 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylbenzamide is sourced from PubChem (CID 19061018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).