2-bromo-N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]benzamide

C19H22BrN3O2 — CID 9016474

IUPAC2-bromo-N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]benzamide
SMILESCc1cc(/C=N\NC(=O)c2ccccc2Br)c(C)n1C[C@@H]1CCCO1
InChIInChI=1S/C19H22BrN3O2/c1-13-10-15(14(2)23(13)12-16-6-5-9-25-16)11-21-22-19(24)17-7-3-4-8-18(17)20/h3-4,7-8,10-11,16H,5-6,9,12H2,1-2H3,(H,22,24)/b21-11-/t16-/m0/s1
InChIKeyBPVKOAQGKXBRAZ-SJJOQSKNSA-N
MW404.31 g/mol
LogP3.81
Rot. Bonds5

About 2-bromo-N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]benzamide

2-bromo-N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]benzamide (PubChem CID 9016474) has the molecular formula C19H22BrN3O2 and a molecular weight of 404.31 g/mol. Its IUPAC name is 2-bromo-N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name2-bromo-N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]benzamide
PubChem CID9016474
Molecular FormulaC19H22BrN3O2
Molecular Weight404.31 g/mol
Exact Mass403.09
IUPAC Name2-bromo-N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]benzamide
SMILESCc1cc(/C=N\NC(=O)c2ccccc2Br)c(C)n1C[C@@H]1CCCO1
InChIInChI=1S/C19H22BrN3O2/c1-13-10-15(14(2)23(13)12-16-6-5-9-25-16)11-21-22-19(24)17-7-3-4-8-18(17)20/h3-4,7-8,10-11,16H,5-6,9,12H2,1-2H3,(H,22,24)/b21-11-/t16-/m0/s1
InChIKeyBPVKOAQGKXBRAZ-SJJOQSKNSA-N
XLogP3.81
TPSA55.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.31
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 9077032
N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-3-methyl-1-benzofuran-2-carboxamide
CID 9464403
N-[(Z)-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]cyclopropanecarboxamide
CID 9234360
N'-[(Z)-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-N-(4-methylphenyl)oxamide
CID 9179995
N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-2-(2-methylbenzimidazol-1-yl)acetamide
CID 9121322
N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]pyridin-2-amine
CID 9121737
2-(4-chloro-2-methylphenoxy)-N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]acetamide
CID 9317188
N-[(Z)-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-4-methylbenzenesulfonamide
CID 9073398
N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-4-methylbenzenesulfonamide
CID 9073392
2-bromo-N-[(E)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 17245346
N-[(Z)-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-4,6-dimethylpyrimidin-2-amine
CID 9013563
2-bromo-N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 94845484

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]benzamide?
The IUPAC name of 2-bromo-N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]benzamide (CID 9016474) is 2-bromo-N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]benzamide.
What is the SMILES notation for 2-bromo-N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]benzamide?
The canonical SMILES for 2-bromo-N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]benzamide is Cc1cc(/C=N\NC(=O)c2ccccc2Br)c(C)n1C[C@@H]1CCCO1.
What is the InChIKey of 2-bromo-N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]benzamide?
The InChIKey is BPVKOAQGKXBRAZ-SJJOQSKNSA-N. The full InChI is InChI=1S/C19H22BrN3O2/c1-13-10-15(14(2)23(13)12-16-6-5-9-25-16)11-21-22-19(24)17-7-3-4-8-18(17)20/h3-4,7-8,10-11,16H,5-6,9,12H2,1-2H3,(H,22,24)/b21-11-/t16-/m0/s1.
What are the key properties of 2-bromo-N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]benzamide?
2-bromo-N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]benzamide has a molecular weight of 404.31 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]benzamide is sourced from PubChem (CID 9016474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).