N-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide

C26H24BrN3O2 — CID 4282453

IUPACN-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
SMILESCOc1cc2ccccc2cc1C(=O)NN=Cc1cc(C)n(-c2ccc(Br)c(C)c2)c1C
InChIInChI=1S/C26H24BrN3O2/c1-16-11-22(9-10-24(16)27)30-17(2)12-21(18(30)3)15-28-29-26(31)23-13-19-7-5-6-8-20(19)14-25(23)32-4/h5-15H,1-4H3,(H,29,31)
InChIKeyVLHMDRQHHYGOJS-UHFFFAOYSA-N
MW490.40 g/mol
LogP6.09
Rot. Bonds5

About N-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide

N-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide (PubChem CID 4282453) has the molecular formula C26H24BrN3O2 and a molecular weight of 490.40 g/mol. Its IUPAC name is N-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
PubChem CID4282453
Molecular FormulaC26H24BrN3O2
Molecular Weight490.40 g/mol
Exact Mass489.11
IUPAC NameN-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
SMILESCOc1cc2ccccc2cc1C(=O)NN=Cc1cc(C)n(-c2ccc(Br)c(C)c2)c1C
InChIInChI=1S/C26H24BrN3O2/c1-16-11-22(9-10-24(16)27)30-17(2)12-21(18(30)3)15-28-29-26(31)23-13-19-7-5-6-8-20(19)14-25(23)32-4/h5-15H,1-4H3,(H,29,31)
InChIKeyVLHMDRQHHYGOJS-UHFFFAOYSA-N
XLogP6.09
TPSA55.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.40
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 3377882
N-[[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 3971650
methyl 3-[3-[[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 4664029
N-[(Z)-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 6045564
N-[(Z)-[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 126377343
N-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 3389897
2-bromo-N-[(E)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 17245346
N-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-2,4-dimethoxybenzamide
CID 4304608
N-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methoxybenzamide
CID 4605846
2-bromo-N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 94845484
N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 137166744
N-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methoxyphenoxy)acetamide
CID 92850815

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide?
The IUPAC name of N-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide (CID 4282453) is N-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide.
What is the SMILES notation for N-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide?
The canonical SMILES for N-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide is COc1cc2ccccc2cc1C(=O)NN=Cc1cc(C)n(-c2ccc(Br)c(C)c2)c1C.
What is the InChIKey of N-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide?
The InChIKey is VLHMDRQHHYGOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrN3O2/c1-16-11-22(9-10-24(16)27)30-17(2)12-21(18(30)3)15-28-29-26(31)23-13-19-7-5-6-8-20(19)14-25(23)32-4/h5-15H,1-4H3,(H,29,31).
What are the key properties of N-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide?
N-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide has a molecular weight of 490.40 g/mol, XLogP of 6.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide is sourced from PubChem (CID 4282453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).