3-acetamido-N-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide

C24H27N5O2 — CID 3999217

IUPAC3-acetamido-N-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
SMILESCC(=O)Nc1cccc(C(=O)NN=Cc2cc(C)n(-c3ccc(N(C)C)cc3)c2C)c1
InChIInChI=1S/C24H27N5O2/c1-16-13-20(17(2)29(16)23-11-9-22(10-12-23)28(4)5)15-25-27-24(31)19-7-6-8-21(14-19)26-18(3)30/h6-15H,1-5H3,(H,26,30)(H,27,31)
InChIKeyZXCBXNKMWINPHS-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.88
Rot. Bonds6

About 3-acetamido-N-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide

3-acetamido-N-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide (PubChem CID 3999217) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is 3-acetamido-N-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name3-acetamido-N-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
PubChem CID3999217
Molecular FormulaC24H27N5O2
Molecular Weight417.51 g/mol
Exact Mass417.22
IUPAC Name3-acetamido-N-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
SMILESCC(=O)Nc1cccc(C(=O)NN=Cc2cc(C)n(-c3ccc(N(C)C)cc3)c2C)c1
InChIInChI=1S/C24H27N5O2/c1-16-13-20(17(2)29(16)23-11-9-22(10-12-23)28(4)5)15-25-27-24(31)19-7-6-8-21(14-19)26-18(3)30/h6-15H,1-5H3,(H,26,30)(H,27,31)
InChIKeyZXCBXNKMWINPHS-UHFFFAOYSA-N
XLogP3.88
TPSA78.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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

ethyl 4-[3-[[(3-acetamidobenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 4309050
N-[(E)-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]naphthalene-1-carboxamide
CID 6879681
4-acetamido-N-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]benzamide
CID 3992781
4-acetamido-N-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]benzamide
CID 3568974
4-acetamido-N-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylideneamino]benzamide
CID 3690856
ethyl 4-[3-[(Z)-[(3-bromobenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 94845649
N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 126001756
N-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 1027827
N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4-hydroxybenzamide
CID 9073069
4-[benzenesulfonyl(methyl)amino]-N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 94831417
3-chloro-N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 92851158
N-[(E)-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-4-carboxamide
CID 6882697

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide?
The IUPAC name of 3-acetamido-N-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide (CID 3999217) is 3-acetamido-N-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide.
What is the SMILES notation for 3-acetamido-N-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide?
The canonical SMILES for 3-acetamido-N-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide is CC(=O)Nc1cccc(C(=O)NN=Cc2cc(C)n(-c3ccc(N(C)C)cc3)c2C)c1.
What is the InChIKey of 3-acetamido-N-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide?
The InChIKey is ZXCBXNKMWINPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2/c1-16-13-20(17(2)29(16)23-11-9-22(10-12-23)28(4)5)15-25-27-24(31)19-7-6-8-21(14-19)26-18(3)30/h6-15H,1-5H3,(H,26,30)(H,27,31).
What are the key properties of 3-acetamido-N-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide?
3-acetamido-N-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide has a molecular weight of 417.51 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide is sourced from PubChem (CID 3999217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).