4-[(4-chlorophenoxy)methyl]-N-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]benzamide

C21H20ClN3O2 — CID 135729204

IUPAC4-[(4-chlorophenoxy)methyl]-N-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]benzamide
SMILESCc1cc(/C=N/NC(=O)c2ccc(COc3ccc(Cl)cc3)cc2)c(C)[nH]1
InChIInChI=1S/C21H20ClN3O2/c1-14-11-18(15(2)24-14)12-23-25-21(26)17-5-3-16(4-6-17)13-27-20-9-7-19(22)8-10-20/h3-12,24H,13H2,1-2H3,(H,25,26)/b23-12+
InChIKeyGYEJGRHZUCTQQE-FSJBWODESA-N
MW381.86 g/mol
LogP4.63
Rot. Bonds6

About 4-[(4-chlorophenoxy)methyl]-N-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]benzamide

4-[(4-chlorophenoxy)methyl]-N-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]benzamide (PubChem CID 135729204) has the molecular formula C21H20ClN3O2 and a molecular weight of 381.86 g/mol. Its IUPAC name is 4-[(4-chlorophenoxy)methyl]-N-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-[(4-chlorophenoxy)methyl]-N-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]benzamide
PubChem CID135729204
Molecular FormulaC21H20ClN3O2
Molecular Weight381.86 g/mol
Exact Mass381.12
IUPAC Name4-[(4-chlorophenoxy)methyl]-N-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]benzamide
SMILESCc1cc(/C=N/NC(=O)c2ccc(COc3ccc(Cl)cc3)cc2)c(C)[nH]1
InChIInChI=1S/C21H20ClN3O2/c1-14-11-18(15(2)24-14)12-23-25-21(26)17-5-3-16(4-6-17)13-27-20-9-7-19(22)8-10-20/h3-12,24H,13H2,1-2H3,(H,25,26)/b23-12+
InChIKeyGYEJGRHZUCTQQE-FSJBWODESA-N
XLogP4.63
TPSA66.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

4-chloro-N-[(Z)-[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 126196070
N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-4-[(4-chlorophenyl)methoxy]benzamide
CID 3127374
N-[(Z)-(2-butoxyphenyl)methylideneamino]-4-[(4-chlorophenyl)methoxy]benzamide
CID 6163914
N-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 6046963
methyl 4-[[2-[(E)-[[4-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate
CID 51060766
4-[(4-chlorophenyl)methoxy]-N-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 3585979
4-[(4-chlorophenyl)methoxy]-N-[(E)-(3-hydroxyphenyl)methylideneamino]benzamide
CID 51061006
N-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]-5-(phenoxymethyl)furan-2-carboxamide
CID 135729375
4-[(4-chlorophenyl)methoxy]-N-[(E)-(2-pentoxyphenyl)methylideneamino]benzamide
CID 56693862
4-[(4-chlorophenyl)methoxy]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 3473992
4-[(4-chlorophenoxy)methyl]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 42992150
4-[(4-chlorophenyl)methoxy]-N-[(E)-(2-prop-2-enoxyphenyl)methylideneamino]benzamide
CID 6321753

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenoxy)methyl]-N-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]benzamide?
The IUPAC name of 4-[(4-chlorophenoxy)methyl]-N-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]benzamide (CID 135729204) is 4-[(4-chlorophenoxy)methyl]-N-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]benzamide.
What is the SMILES notation for 4-[(4-chlorophenoxy)methyl]-N-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]benzamide?
The canonical SMILES for 4-[(4-chlorophenoxy)methyl]-N-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]benzamide is Cc1cc(/C=N/NC(=O)c2ccc(COc3ccc(Cl)cc3)cc2)c(C)[nH]1.
What is the InChIKey of 4-[(4-chlorophenoxy)methyl]-N-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]benzamide?
The InChIKey is GYEJGRHZUCTQQE-FSJBWODESA-N. The full InChI is InChI=1S/C21H20ClN3O2/c1-14-11-18(15(2)24-14)12-23-25-21(26)17-5-3-16(4-6-17)13-27-20-9-7-19(22)8-10-20/h3-12,24H,13H2,1-2H3,(H,25,26)/b23-12+.
What are the key properties of 4-[(4-chlorophenoxy)methyl]-N-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]benzamide?
4-[(4-chlorophenoxy)methyl]-N-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]benzamide has a molecular weight of 381.86 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenoxy)methyl]-N-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]benzamide is sourced from PubChem (CID 135729204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).