N-[(Z)-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-nitrophenyl)acetamide

C22H22N4O4 — CID 6041044

IUPACN-[(Z)-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-nitrophenyl)acetamide
SMILESCOc1cccc(-n2c(C)cc(/C=N\NC(=O)Cc3ccccc3[N+](=O)[O-])c2C)c1
InChIInChI=1S/C22H22N4O4/c1-15-11-18(16(2)25(15)19-8-6-9-20(13-19)30-3)14-23-24-22(27)12-17-7-4-5-10-21(17)26(28)29/h4-11,13-14H,12H2,1-3H3,(H,24,27)/b23-14-
InChIKeyCIELMNDGWGQWMM-UCQKPKSFSA-N
MW406.44 g/mol
LogP3.70
Rot. Bonds7

About N-[(Z)-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-nitrophenyl)acetamide

N-[(Z)-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-nitrophenyl)acetamide (PubChem CID 6041044) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is N-[(Z)-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-[(Z)-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-nitrophenyl)acetamide
PubChem CID6041044
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC NameN-[(Z)-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-nitrophenyl)acetamide
SMILESCOc1cccc(-n2c(C)cc(/C=N\NC(=O)Cc3ccccc3[N+](=O)[O-])c2C)c1
InChIInChI=1S/C22H22N4O4/c1-15-11-18(16(2)25(15)19-8-6-9-20(13-19)30-3)14-23-24-22(27)12-17-7-4-5-10-21(17)26(28)29/h4-11,13-14H,12H2,1-3H3,(H,24,27)/b23-14-
InChIKeyCIELMNDGWGQWMM-UCQKPKSFSA-N
XLogP3.70
TPSA98.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.70
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'}

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Related Compounds

N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 3929054
N-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 3567003
2-(4-fluorophenyl)-N-[(Z)-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126245670
N-[(Z)-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylideneamino]-2-phenylacetamide
CID 94845582
N-[[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 5224706
N-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 3981786
N-[[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 3455564
N-[(E)-[1-[4-(2,4-dinitrophenoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylacetamide
CID 126002192
N-[(4-methylphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 3663531
2-(2,4-dimethylphenyl)-N-[(E)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 133143900
N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-naphthalen-1-ylacetamide
CID 94845496
N-[(Z)-[1-(4-chloro-3-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-thiophen-2-ylacetamide
CID 126210566

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-nitrophenyl)acetamide?
The IUPAC name of N-[(Z)-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-nitrophenyl)acetamide (CID 6041044) is N-[(Z)-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-nitrophenyl)acetamide.
What is the SMILES notation for N-[(Z)-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-nitrophenyl)acetamide?
The canonical SMILES for N-[(Z)-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-nitrophenyl)acetamide is COc1cccc(-n2c(C)cc(/C=N\NC(=O)Cc3ccccc3[N+](=O)[O-])c2C)c1.
What is the InChIKey of N-[(Z)-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-nitrophenyl)acetamide?
The InChIKey is CIELMNDGWGQWMM-UCQKPKSFSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-15-11-18(16(2)25(15)19-8-6-9-20(13-19)30-3)14-23-24-22(27)12-17-7-4-5-10-21(17)26(28)29/h4-11,13-14H,12H2,1-3H3,(H,24,27)/b23-14-.
What are the key properties of N-[(Z)-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-nitrophenyl)acetamide?
N-[(Z)-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-nitrophenyl)acetamide has a molecular weight of 406.44 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-nitrophenyl)acetamide is sourced from PubChem (CID 6041044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).