N-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-nitrophenyl)acetamide

C23H24N4O3 — CID 3567003

IUPACN-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-nitrophenyl)acetamide
SMILESCc1cccc(C)c1-n1c(C)cc(C=NNC(=O)Cc2ccccc2[N+](=O)[O-])c1C
InChIInChI=1S/C23H24N4O3/c1-15-8-7-9-16(2)23(15)26-17(3)12-20(18(26)4)14-24-25-22(28)13-19-10-5-6-11-21(19)27(29)30/h5-12,14H,13H2,1-4H3,(H,25,28)
InChIKeyTYPDCWVCKGSAJE-UHFFFAOYSA-N
MW404.47 g/mol
LogP4.31
Rot. Bonds6

About N-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-nitrophenyl)acetamide

N-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-nitrophenyl)acetamide (PubChem CID 3567003) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is N-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-nitrophenyl)acetamide
PubChem CID3567003
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC NameN-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-nitrophenyl)acetamide
SMILESCc1cccc(C)c1-n1c(C)cc(C=NNC(=O)Cc2ccccc2[N+](=O)[O-])c1C
InChIInChI=1S/C23H24N4O3/c1-15-8-7-9-16(2)23(15)26-17(3)12-20(18(26)4)14-24-25-22(28)13-19-10-5-6-11-21(19)27(29)30/h5-12,14H,13H2,1-4H3,(H,25,28)
InChIKeyTYPDCWVCKGSAJE-UHFFFAOYSA-N
XLogP4.31
TPSA89.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 54.31
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': '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-[(Z)-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 6041044
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
2-cyano-N-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 92850902
N-[(Z)-[2,5-dimethyl-1-(4-methyl-2-nitrophenyl)pyrrol-3-yl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 92658010
N-[(Z)-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylideneamino]-2-phenylacetamide
CID 94845582
N-[(2-chlorophenyl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 4291716
N-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methoxyphenoxy)acetamide
CID 92850817
N-[(4-methylphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 3663531
N-[(5-methylthiophen-2-yl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 4519460
N-tert-butyl-N'-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 2272672

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-nitrophenyl)acetamide?
The IUPAC name of N-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-nitrophenyl)acetamide (CID 3567003) is N-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-nitrophenyl)acetamide.
What is the SMILES notation for N-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-nitrophenyl)acetamide?
The canonical SMILES for N-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-nitrophenyl)acetamide is Cc1cccc(C)c1-n1c(C)cc(C=NNC(=O)Cc2ccccc2[N+](=O)[O-])c1C.
What is the InChIKey of N-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-nitrophenyl)acetamide?
The InChIKey is TYPDCWVCKGSAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3/c1-15-8-7-9-16(2)23(15)26-17(3)12-20(18(26)4)14-24-25-22(28)13-19-10-5-6-11-21(19)27(29)30/h5-12,14H,13H2,1-4H3,(H,25,28).
What are the key properties of N-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-nitrophenyl)acetamide?
N-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-nitrophenyl)acetamide has a molecular weight of 404.47 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-nitrophenyl)acetamide is sourced from PubChem (CID 3567003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).