2-bromo-N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]benzamide

C24H20BrN3O — CID 29147022

IUPAC2-bromo-N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]benzamide
SMILESCc1cc(/C=N\NC(=O)c2ccccc2Br)c(C)n1-c1cccc2ccccc12
InChIInChI=1S/C24H20BrN3O/c1-16-14-19(15-26-27-24(29)21-11-5-6-12-22(21)25)17(2)28(16)23-13-7-9-18-8-3-4-10-20(18)23/h3-15H,1-2H3,(H,27,29)/b26-15-
InChIKeyHPKVPZGNFZLQQS-YSMPRRRNSA-N
MW446.35 g/mol
LogP5.77
Rot. Bonds4

About 2-bromo-N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]benzamide

2-bromo-N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]benzamide (PubChem CID 29147022) has the molecular formula C24H20BrN3O and a molecular weight of 446.35 g/mol. Its IUPAC name is 2-bromo-N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name2-bromo-N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]benzamide
PubChem CID29147022
Molecular FormulaC24H20BrN3O
Molecular Weight446.35 g/mol
Exact Mass445.08
IUPAC Name2-bromo-N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]benzamide
SMILESCc1cc(/C=N\NC(=O)c2ccccc2Br)c(C)n1-c1cccc2ccccc12
InChIInChI=1S/C24H20BrN3O/c1-16-14-19(15-26-27-24(29)21-11-5-6-12-22(21)25)17(2)28(16)23-13-7-9-18-8-3-4-10-20(18)23/h3-15H,1-2H3,(H,27,29)/b26-15-
InChIKeyHPKVPZGNFZLQQS-YSMPRRRNSA-N
XLogP5.77
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.35
LogP ≤ 55.77
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

ethyl 2-[3-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 17245370
N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]-2-hydroxy-4-methoxybenzamide
CID 126396091
2-bromo-N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 94845484
N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]-2,2-diphenylacetamide
CID 126395032
2-bromo-N-[(E)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 17245346
N-[(E)-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]naphthalene-1-carboxamide
CID 6879681
2-bromo-N-[(Z)-[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]methylideneamino]benzamide
CID 29147049
[(Z)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea
CID 126002556
2-bromo-N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]benzamide
CID 9194750
2-bromo-N-[(E)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]benzamide
CID 17245347
N-[(E)-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 126009890
N-[(Z)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-propoxybenzamide
CID 92659017

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]benzamide?
The IUPAC name of 2-bromo-N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]benzamide (CID 29147022) is 2-bromo-N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]benzamide.
What is the SMILES notation for 2-bromo-N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]benzamide?
The canonical SMILES for 2-bromo-N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]benzamide is Cc1cc(/C=N\NC(=O)c2ccccc2Br)c(C)n1-c1cccc2ccccc12.
What is the InChIKey of 2-bromo-N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]benzamide?
The InChIKey is HPKVPZGNFZLQQS-YSMPRRRNSA-N. The full InChI is InChI=1S/C24H20BrN3O/c1-16-14-19(15-26-27-24(29)21-11-5-6-12-22(21)25)17(2)28(16)23-13-7-9-18-8-3-4-10-20(18)23/h3-15H,1-2H3,(H,27,29)/b26-15-.
What are the key properties of 2-bromo-N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]benzamide?
2-bromo-N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]benzamide has a molecular weight of 446.35 g/mol, XLogP of 5.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]benzamide is sourced from PubChem (CID 29147022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).