2,4-dichloro-N-[(Z)-[1-(3-cyano-4,5-dimethylfuran-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide

C21H18Cl2N4O2 — CID 126372137

IUPAC2,4-dichloro-N-[(Z)-[1-(3-cyano-4,5-dimethylfuran-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
SMILESCc1oc(-n2c(C)cc(/C=N\NC(=O)c3ccc(Cl)cc3Cl)c2C)c(C#N)c1C
InChIInChI=1S/C21H18Cl2N4O2/c1-11-7-15(10-25-26-20(28)17-6-5-16(22)8-19(17)23)13(3)27(11)21-18(9-24)12(2)14(4)29-21/h5-8,10H,1-4H3,(H,26,28)/b25-10-
InChIKeyBKBAQKADLQNZQT-MRUKODCESA-N
MW429.31 g/mol
LogP5.25
Rot. Bonds4

About 2,4-dichloro-N-[(Z)-[1-(3-cyano-4,5-dimethylfuran-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide

2,4-dichloro-N-[(Z)-[1-(3-cyano-4,5-dimethylfuran-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide (PubChem CID 126372137) has the molecular formula C21H18Cl2N4O2 and a molecular weight of 429.31 g/mol. Its IUPAC name is 2,4-dichloro-N-[(Z)-[1-(3-cyano-4,5-dimethylfuran-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[(Z)-[1-(3-cyano-4,5-dimethylfuran-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
PubChem CID126372137
Molecular FormulaC21H18Cl2N4O2
Molecular Weight429.31 g/mol
Exact Mass428.08
IUPAC Name2,4-dichloro-N-[(Z)-[1-(3-cyano-4,5-dimethylfuran-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
SMILESCc1oc(-n2c(C)cc(/C=N\NC(=O)c3ccc(Cl)cc3Cl)c2C)c(C#N)c1C
InChIInChI=1S/C21H18Cl2N4O2/c1-11-7-15(10-25-26-20(28)17-6-5-16(22)8-19(17)23)13(3)27(11)21-18(9-24)12(2)14(4)29-21/h5-8,10H,1-4H3,(H,26,28)/b25-10-
InChIKeyBKBAQKADLQNZQT-MRUKODCESA-N
XLogP5.25
TPSA83.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.31
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-[1-(3-cyano-4,5-dimethylfuran-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-3-carboxamide
CID 6142217
2-[3-[(Z)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 126205593
4-cyano-N-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-fluorobenzamide
CID 4234264
2-chloro-4-methyl-N-[(Z)-(1,2,5-trimethylpyrrol-3-yl)methylideneamino]benzamide
CID 126057715
2-chloro-N-[(Z)-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]-4-methylbenzamide
CID 126066052
2,4-dichloro-N-(ethylideneamino)benzamide
CID 3608480
N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-fluorobenzamide
CID 126191590
N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-methoxybenzamide
CID 94838004
2,4-dichloro-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]benzamide
CID 136661445
2,4-dichloro-N-[(2-chloro-5-nitrophenyl)methylideneamino]benzamide
CID 4507805
2,4-dichloro-N-[(Z)-(2-methoxyphenyl)methylideneamino]benzamide
CID 5403738
N-[(Z)-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126017981

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[(Z)-[1-(3-cyano-4,5-dimethylfuran-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide?
The IUPAC name of 2,4-dichloro-N-[(Z)-[1-(3-cyano-4,5-dimethylfuran-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide (CID 126372137) is 2,4-dichloro-N-[(Z)-[1-(3-cyano-4,5-dimethylfuran-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[(Z)-[1-(3-cyano-4,5-dimethylfuran-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide?
The canonical SMILES for 2,4-dichloro-N-[(Z)-[1-(3-cyano-4,5-dimethylfuran-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide is Cc1oc(-n2c(C)cc(/C=N\NC(=O)c3ccc(Cl)cc3Cl)c2C)c(C#N)c1C.
What is the InChIKey of 2,4-dichloro-N-[(Z)-[1-(3-cyano-4,5-dimethylfuran-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide?
The InChIKey is BKBAQKADLQNZQT-MRUKODCESA-N. The full InChI is InChI=1S/C21H18Cl2N4O2/c1-11-7-15(10-25-26-20(28)17-6-5-16(22)8-19(17)23)13(3)27(11)21-18(9-24)12(2)14(4)29-21/h5-8,10H,1-4H3,(H,26,28)/b25-10-.
What are the key properties of 2,4-dichloro-N-[(Z)-[1-(3-cyano-4,5-dimethylfuran-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide?
2,4-dichloro-N-[(Z)-[1-(3-cyano-4,5-dimethylfuran-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide has a molecular weight of 429.31 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[(Z)-[1-(3-cyano-4,5-dimethylfuran-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide is sourced from PubChem (CID 126372137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).