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

C23H24N4O2 — CID 3992781

IUPAC4-acetamido-N-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]benzamide
SMILESCC(=O)Nc1ccc(C(=O)NN=Cc2cc(C)n(-c3cccc(C)c3)c2C)cc1
InChIInChI=1S/C23H24N4O2/c1-15-6-5-7-22(12-15)27-16(2)13-20(17(27)3)14-24-26-23(29)19-8-10-21(11-9-19)25-18(4)28/h5-14H,1-4H3,(H,25,28)(H,26,29)
InChIKeyNAQRBFRQHWWMCJ-UHFFFAOYSA-N
MW388.47 g/mol
LogP4.12
Rot. Bonds5

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

4-acetamido-N-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]benzamide (PubChem CID 3992781) has the molecular formula C23H24N4O2 and a molecular weight of 388.47 g/mol. Its IUPAC name is 4-acetamido-N-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-acetamido-N-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]benzamide
PubChem CID3992781
Molecular FormulaC23H24N4O2
Molecular Weight388.47 g/mol
Exact Mass388.19
IUPAC Name4-acetamido-N-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]benzamide
SMILESCC(=O)Nc1ccc(C(=O)NN=Cc2cc(C)n(-c3cccc(C)c3)c2C)cc1
InChIInChI=1S/C23H24N4O2/c1-15-6-5-7-22(12-15)27-16(2)13-20(17(27)3)14-24-26-23(29)19-8-10-21(11-9-19)25-18(4)28/h5-14H,1-4H3,(H,25,28)(H,26,29)
InChIKeyNAQRBFRQHWWMCJ-UHFFFAOYSA-N
XLogP4.12
TPSA75.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-acetamido-N-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylideneamino]benzamide
CID 3690856
N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-methylbenzamide
CID 92851154
4-acetamido-N-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]benzamide
CID 3568974
4-acetamido-N-[(1,2,5-trimethylpyrrol-3-yl)methylideneamino]benzamide
CID 967704
N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4-hydroxybenzamide
CID 9073069
N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-fluorobenzamide
CID 126192235
N-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]furan-2-carboxamide
CID 878912
3-acetamido-N-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 3999217
ethyl 4-[3-[[(3-acetamidobenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 4309050
N-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-methoxybenzamide
CID 94838001
N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 126001756
[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]thiourea
CID 5415234

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]benzamide?
The IUPAC name of 4-acetamido-N-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]benzamide (CID 3992781) is 4-acetamido-N-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]benzamide.
What is the SMILES notation for 4-acetamido-N-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]benzamide?
The canonical SMILES for 4-acetamido-N-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]benzamide is CC(=O)Nc1ccc(C(=O)NN=Cc2cc(C)n(-c3cccc(C)c3)c2C)cc1.
What is the InChIKey of 4-acetamido-N-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]benzamide?
The InChIKey is NAQRBFRQHWWMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2/c1-15-6-5-7-22(12-15)27-16(2)13-20(17(27)3)14-24-26-23(29)19-8-10-21(11-9-19)25-18(4)28/h5-14H,1-4H3,(H,25,28)(H,26,29).
What are the key properties of 4-acetamido-N-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]benzamide?
4-acetamido-N-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]benzamide has a molecular weight of 388.47 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-N-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]benzamide is sourced from PubChem (CID 3992781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).