4-chloro-N-[(Z)-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]methylideneamino]benzamide

C23H24ClN3O — CID 126197864

IUPAC4-chloro-N-[(Z)-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]methylideneamino]benzamide
SMILESCc1cc(/C=N\NC(=O)c2ccc(Cl)cc2)c(C)n1-c1ccc(C(C)C)cc1
InChIInChI=1S/C23H24ClN3O/c1-15(2)18-7-11-22(12-8-18)27-16(3)13-20(17(27)4)14-25-26-23(28)19-5-9-21(24)10-6-19/h5-15H,1-4H3,(H,26,28)/b25-14-
InChIKeyJUQKRZSMVOMSRK-QFEZKATASA-N
MW393.92 g/mol
LogP5.63
Rot. Bonds5

About 4-chloro-N-[(Z)-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]methylideneamino]benzamide

4-chloro-N-[(Z)-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]methylideneamino]benzamide (PubChem CID 126197864) has the molecular formula C23H24ClN3O and a molecular weight of 393.92 g/mol. Its IUPAC name is 4-chloro-N-[(Z)-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(Z)-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]methylideneamino]benzamide
PubChem CID126197864
Molecular FormulaC23H24ClN3O
Molecular Weight393.92 g/mol
Exact Mass393.16
IUPAC Name4-chloro-N-[(Z)-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]methylideneamino]benzamide
SMILESCc1cc(/C=N\NC(=O)c2ccc(Cl)cc2)c(C)n1-c1ccc(C(C)C)cc1
InChIInChI=1S/C23H24ClN3O/c1-15(2)18-7-11-22(12-8-18)27-16(3)13-20(17(27)4)14-25-26-23(28)19-5-9-21(24)10-6-19/h5-15H,1-4H3,(H,26,28)/b25-14-
InChIKeyJUQKRZSMVOMSRK-QFEZKATASA-N
XLogP5.63
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.92
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-chloro-N-[(Z)-[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 126196070
4-[(4-benzylpiperazin-1-yl)methyl]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 98058706
4-[(4-chlorophenyl)sulfanylmethyl]-N-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 98058714
N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 126001756
N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4-hydroxybenzamide
CID 9073069
N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-methylbenzamide
CID 92851154
4-ethoxy-N-[(E)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 17246337
4-[3-[(Z)-[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 133240781
N-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(N-methylsulfonylanilino)methyl]benzamide
CID 1270081
4-[benzyl(methylsulfonyl)amino]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 5498863
N-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-methoxybenzamide
CID 94838001
N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-fluorobenzamide
CID 126191590

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(Z)-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]methylideneamino]benzamide?
The IUPAC name of 4-chloro-N-[(Z)-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]methylideneamino]benzamide (CID 126197864) is 4-chloro-N-[(Z)-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]methylideneamino]benzamide.
What is the SMILES notation for 4-chloro-N-[(Z)-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]methylideneamino]benzamide?
The canonical SMILES for 4-chloro-N-[(Z)-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]methylideneamino]benzamide is Cc1cc(/C=N\NC(=O)c2ccc(Cl)cc2)c(C)n1-c1ccc(C(C)C)cc1.
What is the InChIKey of 4-chloro-N-[(Z)-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]methylideneamino]benzamide?
The InChIKey is JUQKRZSMVOMSRK-QFEZKATASA-N. The full InChI is InChI=1S/C23H24ClN3O/c1-15(2)18-7-11-22(12-8-18)27-16(3)13-20(17(27)4)14-25-26-23(28)19-5-9-21(24)10-6-19/h5-15H,1-4H3,(H,26,28)/b25-14-.
What are the key properties of 4-chloro-N-[(Z)-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]methylideneamino]benzamide?
4-chloro-N-[(Z)-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]methylideneamino]benzamide has a molecular weight of 393.92 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(Z)-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]methylideneamino]benzamide is sourced from PubChem (CID 126197864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).