N-[[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-tert-butylphenyl)acetamide

C26H30BrN3O — CID 3937607

IUPACN-[[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-tert-butylphenyl)acetamide
SMILESCc1ccc(-n2c(C)cc(C=NNC(=O)Cc3ccc(C(C)(C)C)cc3)c2C)cc1Br
InChIInChI=1S/C26H30BrN3O/c1-17-7-12-23(15-24(17)27)30-18(2)13-21(19(30)3)16-28-29-25(31)14-20-8-10-22(11-9-20)26(4,5)6/h7-13,15-16H,14H2,1-6H3,(H,29,31)
InChIKeyZCOJDVYBUVKGQD-UHFFFAOYSA-N
MW480.45 g/mol
LogP6.16
Rot. Bonds5

About N-[[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-tert-butylphenyl)acetamide

N-[[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-tert-butylphenyl)acetamide (PubChem CID 3937607) has the molecular formula C26H30BrN3O and a molecular weight of 480.45 g/mol. Its IUPAC name is N-[[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-tert-butylphenyl)acetamide.

Molecular Properties

Compound NameN-[[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-tert-butylphenyl)acetamide
PubChem CID3937607
Molecular FormulaC26H30BrN3O
Molecular Weight480.45 g/mol
Exact Mass479.16
IUPAC NameN-[[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-tert-butylphenyl)acetamide
SMILESCc1ccc(-n2c(C)cc(C=NNC(=O)Cc3ccc(C(C)(C)C)cc3)c2C)cc1Br
InChIInChI=1S/C26H30BrN3O/c1-17-7-12-23(15-24(17)27)30-18(2)13-21(19(30)3)16-28-29-25(31)14-20-8-10-22(11-9-20)26(4,5)6/h7-13,15-16H,14H2,1-6H3,(H,29,31)
InChIKeyZCOJDVYBUVKGQD-UHFFFAOYSA-N
XLogP6.16
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.45
LogP ≤ 56.16
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

N-[(E)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-ethylphenyl)acetamide
CID 126366967
N-[(E)-[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylacetamide
CID 126007032
2-[4-[3-[(E)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenyl]acetic acid
CID 19061468
N-[(E)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-4-carboxamide
CID 21370610
2-bromo-N-[(E)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 17245346
N-[(Z)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(cyclohexylamino)acetamide
CID 126384417
N-[(Z)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]furan-2-carboxamide
CID 126373772
N-[(Z)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-propoxybenzamide
CID 92658994
5-bromo-N-[(E)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-hydroxybenzamide
CID 21370795
N-[(Z)-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylacetamide
CID 126005475
propan-2-yl 4-[3-[(E)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 19061473
2-(4-fluorophenyl)-N-[(Z)-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126245670

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-tert-butylphenyl)acetamide?
The IUPAC name of N-[[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-tert-butylphenyl)acetamide (CID 3937607) is N-[[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-tert-butylphenyl)acetamide.
What is the SMILES notation for N-[[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-tert-butylphenyl)acetamide?
The canonical SMILES for N-[[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-tert-butylphenyl)acetamide is Cc1ccc(-n2c(C)cc(C=NNC(=O)Cc3ccc(C(C)(C)C)cc3)c2C)cc1Br.
What is the InChIKey of N-[[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-tert-butylphenyl)acetamide?
The InChIKey is ZCOJDVYBUVKGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30BrN3O/c1-17-7-12-23(15-24(17)27)30-18(2)13-21(19(30)3)16-28-29-25(31)14-20-8-10-22(11-9-20)26(4,5)6/h7-13,15-16H,14H2,1-6H3,(H,29,31).
What are the key properties of N-[[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-tert-butylphenyl)acetamide?
N-[[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-tert-butylphenyl)acetamide has a molecular weight of 480.45 g/mol, XLogP of 6.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-tert-butylphenyl)acetamide is sourced from PubChem (CID 3937607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).