3-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzamide

C21H24N4O — CID 50853902

IUPAC3-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzamide
SMILESCc1ccc(C)n1-c1cccc(C(=O)N/N=C\c2ccn(C(C)C)c2)c1
InChIInChI=1S/C21H24N4O/c1-15(2)24-11-10-18(14-24)13-22-23-21(26)19-6-5-7-20(12-19)25-16(3)8-9-17(25)4/h5-15H,1-4H3,(H,23,26)/b22-13-
InChIKeyKERQJDDHGRRFAT-XKZIYDEJSA-N
MW348.45 g/mol
LogP4.24
Rot. Bonds5

About 3-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzamide

3-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzamide (PubChem CID 50853902) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is 3-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name3-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzamide
PubChem CID50853902
Molecular FormulaC21H24N4O
Molecular Weight348.45 g/mol
Exact Mass348.20
IUPAC Name3-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzamide
SMILESCc1ccc(C)n1-c1cccc(C(=O)N/N=C\c2ccn(C(C)C)c2)c1
InChIInChI=1S/C21H24N4O/c1-15(2)24-11-10-18(14-24)13-22-23-21(26)19-6-5-7-20(12-19)25-16(3)8-9-17(25)4/h5-15H,1-4H3,(H,23,26)/b22-13-
InChIKeyKERQJDDHGRRFAT-XKZIYDEJSA-N
XLogP4.24
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 54.24
H-Bond Donors ≤ 51
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

3-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]benzamide
CID 137045218
3-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(5-methyl-1-phenylpyrrol-3-yl)methylideneamino]benzamide
CID 50857574
3-(2,5-dimethylpyrrol-1-yl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide
CID 136961293
N-[(Z)-[4-(4-chlorophenyl)sulfanylphenyl]methylideneamino]-3-(2,5-dimethylpyrrol-1-yl)benzamide
CID 126115211
3-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]benzamide
CID 126017775
3-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(5-iodofuran-2-yl)methylideneamino]benzamide
CID 126002547
[(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]urea
CID 50853959
2-bromo-N-[(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzamide
CID 50854010
N-[(E)-(1-phenylpyrrol-3-yl)methylideneamino]-3-pyrrol-1-ylbenzamide
CID 50854816
N-[(Z)-(5-methyl-1-phenylpyrrol-2-yl)methylideneamino]-3-pyrrol-1-ylbenzamide
CID 50855888
N-[(E)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 50853757
4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(4-methylphenyl)methylideneamino]benzamide
CID 6030530

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzamide?
The IUPAC name of 3-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzamide (CID 50853902) is 3-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzamide.
What is the SMILES notation for 3-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzamide?
The canonical SMILES for 3-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzamide is Cc1ccc(C)n1-c1cccc(C(=O)N/N=C\c2ccn(C(C)C)c2)c1.
What is the InChIKey of 3-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzamide?
The InChIKey is KERQJDDHGRRFAT-XKZIYDEJSA-N. The full InChI is InChI=1S/C21H24N4O/c1-15(2)24-11-10-18(14-24)13-22-23-21(26)19-6-5-7-20(12-19)25-16(3)8-9-17(25)4/h5-15H,1-4H3,(H,23,26)/b22-13-.
What are the key properties of 3-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzamide?
3-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzamide has a molecular weight of 348.45 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzamide is sourced from PubChem (CID 50853902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).