2-chloro-N-[(Z)-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylideneamino]-4-methylbenzamide

C21H20ClN3O2 — CID 50857637

IUPAC2-chloro-N-[(Z)-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylideneamino]-4-methylbenzamide
SMILESCOc1ccc(-n2cc(/C=N\NC(=O)c3ccc(C)cc3Cl)cc2C)cc1
InChIInChI=1S/C21H20ClN3O2/c1-14-4-9-19(20(22)10-14)21(26)24-23-12-16-11-15(2)25(13-16)17-5-7-18(27-3)8-6-17/h4-13H,1-3H3,(H,24,26)/b23-12-
InChIKeyHABDDRUAVUEQFJ-FMCGGJTJSA-N
MW381.86 g/mol
LogP4.52
Rot. Bonds5

About 2-chloro-N-[(Z)-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylideneamino]-4-methylbenzamide

2-chloro-N-[(Z)-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylideneamino]-4-methylbenzamide (PubChem CID 50857637) has the molecular formula C21H20ClN3O2 and a molecular weight of 381.86 g/mol. Its IUPAC name is 2-chloro-N-[(Z)-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylideneamino]-4-methylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[(Z)-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylideneamino]-4-methylbenzamide
PubChem CID50857637
Molecular FormulaC21H20ClN3O2
Molecular Weight381.86 g/mol
Exact Mass381.12
IUPAC Name2-chloro-N-[(Z)-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylideneamino]-4-methylbenzamide
SMILESCOc1ccc(-n2cc(/C=N\NC(=O)c3ccc(C)cc3Cl)cc2C)cc1
InChIInChI=1S/C21H20ClN3O2/c1-14-4-9-19(20(22)10-14)21(26)24-23-12-16-11-15(2)25(13-16)17-5-7-18(27-3)8-6-17/h4-13H,1-3H3,(H,24,26)/b23-12-
InChIKeyHABDDRUAVUEQFJ-FMCGGJTJSA-N
XLogP4.52
TPSA55.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-chloro-4-methyl-N-[(Z)-(5-methyl-1-phenylpyrrol-3-yl)methylideneamino]benzamide
CID 50857524
2-chloro-N-[(Z)-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylideneamino]pyridine-3-carboxamide
CID 50857638
2-methoxy-4-methyl-N-[(Z)-(5-methyl-1-phenylpyrrol-3-yl)methylideneamino]benzamide
CID 50857495
4-hydroxy-N-[(Z)-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylideneamino]benzamide
CID 50857660
N-[(Z)-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylideneamino]-2-pyrrol-1-ylbenzamide
CID 50857678
[(Z)-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylideneamino]thiourea
CID 50857651
2-chloro-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-4-methylbenzamide
CID 7373594
2-chloro-N-[(Z)-(4-methoxy-3-methylphenyl)methylideneamino]-4-methylbenzamide
CID 126060129
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-chloro-4-methylbenzamide
CID 135579559
2-chloro-4-methyl-N-[(Z)-(1,2,5-trimethylpyrrol-3-yl)methylideneamino]benzamide
CID 126057715
2-(3-methoxyphenyl)-N-[(E)-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylideneamino]acetamide
CID 50857597
2-chloro-N-[(Z)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-4-methylbenzamide
CID 137170826

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(Z)-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylideneamino]-4-methylbenzamide?
The IUPAC name of 2-chloro-N-[(Z)-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylideneamino]-4-methylbenzamide (CID 50857637) is 2-chloro-N-[(Z)-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylideneamino]-4-methylbenzamide.
What is the SMILES notation for 2-chloro-N-[(Z)-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylideneamino]-4-methylbenzamide?
The canonical SMILES for 2-chloro-N-[(Z)-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylideneamino]-4-methylbenzamide is COc1ccc(-n2cc(/C=N\NC(=O)c3ccc(C)cc3Cl)cc2C)cc1.
What is the InChIKey of 2-chloro-N-[(Z)-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylideneamino]-4-methylbenzamide?
The InChIKey is HABDDRUAVUEQFJ-FMCGGJTJSA-N. The full InChI is InChI=1S/C21H20ClN3O2/c1-14-4-9-19(20(22)10-14)21(26)24-23-12-16-11-15(2)25(13-16)17-5-7-18(27-3)8-6-17/h4-13H,1-3H3,(H,24,26)/b23-12-.
What are the key properties of 2-chloro-N-[(Z)-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylideneamino]-4-methylbenzamide?
2-chloro-N-[(Z)-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylideneamino]-4-methylbenzamide has a molecular weight of 381.86 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(Z)-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylideneamino]-4-methylbenzamide is sourced from PubChem (CID 50857637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).