4-acetamido-N-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]benzamide

C22H21N5O4 — CID 3568974

IUPAC4-acetamido-N-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]benzamide
SMILESCC(=O)Nc1ccc(C(=O)NN=Cc2cc(C)n(-c3ccc([N+](=O)[O-])cc3)c2C)cc1
InChIInChI=1S/C22H21N5O4/c1-14-12-18(15(2)26(14)20-8-10-21(11-9-20)27(30)31)13-23-25-22(29)17-4-6-19(7-5-17)24-16(3)28/h4-13H,1-3H3,(H,24,28)(H,25,29)
InChIKeyNHHRTFQHAHZRAP-UHFFFAOYSA-N
MW419.44 g/mol
LogP3.72
Rot. Bonds6

About 4-acetamido-N-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]benzamide

4-acetamido-N-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]benzamide (PubChem CID 3568974) has the molecular formula C22H21N5O4 and a molecular weight of 419.44 g/mol. Its IUPAC name is 4-acetamido-N-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-acetamido-N-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]benzamide
PubChem CID3568974
Molecular FormulaC22H21N5O4
Molecular Weight419.44 g/mol
Exact Mass419.16
IUPAC Name4-acetamido-N-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]benzamide
SMILESCC(=O)Nc1ccc(C(=O)NN=Cc2cc(C)n(-c3ccc([N+](=O)[O-])cc3)c2C)cc1
InChIInChI=1S/C22H21N5O4/c1-14-12-18(15(2)26(14)20-8-10-21(11-9-20)27(30)31)13-23-25-22(29)17-4-6-19(7-5-17)24-16(3)28/h4-13H,1-3H3,(H,24,28)(H,25,29)
InChIKeyNHHRTFQHAHZRAP-UHFFFAOYSA-N
XLogP3.72
TPSA118.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 53.72
H-Bond Donors ≤ 52
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

3-chloro-N-[(Z)-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]-4-methylbenzamide
CID 126061694
N'-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(4-nitrophenyl)oxamide
CID 94837222
N-[(Z)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]-4-propoxybenzamide
CID 92658995
4-acetamido-N-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]benzamide
CID 3992781
4-acetamido-N-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylideneamino]benzamide
CID 3690856
2-chloro-N-[(Z)-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]-4-methylbenzamide
CID 126066052
2-bromo-N-[(E)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]benzamide
CID 17245347
4-acetamido-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 136662978
1-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea
CID 4012658
4-acetamido-N-[(1,2,5-trimethylpyrrol-3-yl)methylideneamino]benzamide
CID 967704
4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 136919400
3-acetamido-N-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 3999217

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]benzamide?
The IUPAC name of 4-acetamido-N-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]benzamide (CID 3568974) is 4-acetamido-N-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]benzamide.
What is the SMILES notation for 4-acetamido-N-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]benzamide?
The canonical SMILES for 4-acetamido-N-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]benzamide is CC(=O)Nc1ccc(C(=O)NN=Cc2cc(C)n(-c3ccc([N+](=O)[O-])cc3)c2C)cc1.
What is the InChIKey of 4-acetamido-N-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]benzamide?
The InChIKey is NHHRTFQHAHZRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4/c1-14-12-18(15(2)26(14)20-8-10-21(11-9-20)27(30)31)13-23-25-22(29)17-4-6-19(7-5-17)24-16(3)28/h4-13H,1-3H3,(H,24,28)(H,25,29).
What are the key properties of 4-acetamido-N-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]benzamide?
4-acetamido-N-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]benzamide has a molecular weight of 419.44 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-N-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]benzamide is sourced from PubChem (CID 3568974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).