N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-pyrrol-1-ylbenzamide

C26H21BrClN3O3 — CID 3819550

IUPACN-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-pyrrol-1-ylbenzamide
SMILESCOc1cc(C=NNC(=O)c2ccccc2-n2cccc2)c(Br)cc1OCc1ccccc1Cl
InChIInChI=1S/C26H21BrClN3O3/c1-33-24-14-19(21(27)15-25(24)34-17-18-8-2-4-10-22(18)28)16-29-30-26(32)20-9-3-5-11-23(20)31-12-6-7-13-31/h2-16H,17H2,1H3,(H,30,32)
InChIKeyYQYOVBIWCIGPDR-UHFFFAOYSA-N
MW538.83 g/mol
LogP6.24
Rot. Bonds8

About N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-pyrrol-1-ylbenzamide

N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-pyrrol-1-ylbenzamide (PubChem CID 3819550) has the molecular formula C26H21BrClN3O3 and a molecular weight of 538.83 g/mol. Its IUPAC name is N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-pyrrol-1-ylbenzamide.

Molecular Properties

Compound NameN-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-pyrrol-1-ylbenzamide
PubChem CID3819550
Molecular FormulaC26H21BrClN3O3
Molecular Weight538.83 g/mol
Exact Mass537.05
IUPAC NameN-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-pyrrol-1-ylbenzamide
SMILESCOc1cc(C=NNC(=O)c2ccccc2-n2cccc2)c(Br)cc1OCc1ccccc1Cl
InChIInChI=1S/C26H21BrClN3O3/c1-33-24-14-19(21(27)15-25(24)34-17-18-8-2-4-10-22(18)28)16-29-30-26(32)20-9-3-5-11-23(20)31-12-6-7-13-31/h2-16H,17H2,1H3,(H,30,32)
InChIKeyYQYOVBIWCIGPDR-UHFFFAOYSA-N
XLogP6.24
TPSA64.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.83
LogP ≤ 56.24
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)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-pyrrol-1-ylbenzamide
CID 6154236
1-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-(2-methylphenyl)urea
CID 3554168
N-[(E)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126323155
N-[(Z)-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 126378512
2-bromo-N-[(Z)-[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 29146902
N-[(Z)-(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-hydroxybenzamide
CID 9077699
N-[(E)-[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]benzamide
CID 126085583
2-amino-N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide
CID 110340971
N-[(Z)-(2-bromo-4,5-dimethoxyphenyl)methylideneamino]naphthalene-1-carboxamide
CID 5430737
2-[(2-chlorophenyl)methoxy]-N-[(Z)-(2-hydroxyphenyl)methylideneamino]benzamide
CID 135833052
2-chloro-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 6871464
[(Z)-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]urea
CID 126087766

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-pyrrol-1-ylbenzamide?
The IUPAC name of N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-pyrrol-1-ylbenzamide (CID 3819550) is N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-pyrrol-1-ylbenzamide.
What is the SMILES notation for N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-pyrrol-1-ylbenzamide?
The canonical SMILES for N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-pyrrol-1-ylbenzamide is COc1cc(C=NNC(=O)c2ccccc2-n2cccc2)c(Br)cc1OCc1ccccc1Cl.
What is the InChIKey of N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-pyrrol-1-ylbenzamide?
The InChIKey is YQYOVBIWCIGPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrClN3O3/c1-33-24-14-19(21(27)15-25(24)34-17-18-8-2-4-10-22(18)28)16-29-30-26(32)20-9-3-5-11-23(20)31-12-6-7-13-31/h2-16H,17H2,1H3,(H,30,32).
What are the key properties of N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-pyrrol-1-ylbenzamide?
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-pyrrol-1-ylbenzamide has a molecular weight of 538.83 g/mol, XLogP of 6.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-pyrrol-1-ylbenzamide is sourced from PubChem (CID 3819550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).