N'-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(pyridin-3-ylmethyl)propanediamide

C22H22BrN5O2 — CID 126002051

IUPACN'-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(pyridin-3-ylmethyl)propanediamide
SMILESCc1cc(/C=N/NC(=O)CC(=O)NCc2cccnc2)c(C)n1-c1ccc(Br)cc1
InChIInChI=1S/C22H22BrN5O2/c1-15-10-18(16(2)28(15)20-7-5-19(23)6-8-20)14-26-27-22(30)11-21(29)25-13-17-4-3-9-24-12-17/h3-10,12,14H,11,13H2,1-2H3,(H,25,29)(H,27,30)/b26-14+
InChIKeyCPGKHOGZWRNHJZ-VULFUBBASA-N
MW468.36 g/mol
LogP3.41
Rot. Bonds7

About N'-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(pyridin-3-ylmethyl)propanediamide

N'-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(pyridin-3-ylmethyl)propanediamide (PubChem CID 126002051) has the molecular formula C22H22BrN5O2 and a molecular weight of 468.36 g/mol. Its IUPAC name is N'-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(pyridin-3-ylmethyl)propanediamide.

Molecular Properties

Compound NameN'-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(pyridin-3-ylmethyl)propanediamide
PubChem CID126002051
Molecular FormulaC22H22BrN5O2
Molecular Weight468.36 g/mol
Exact Mass467.10
IUPAC NameN'-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(pyridin-3-ylmethyl)propanediamide
SMILESCc1cc(/C=N/NC(=O)CC(=O)NCc2cccnc2)c(C)n1-c1ccc(Br)cc1
InChIInChI=1S/C22H22BrN5O2/c1-15-10-18(16(2)28(15)20-7-5-19(23)6-8-20)14-26-27-22(30)11-21(29)25-13-17-4-3-9-24-12-17/h3-10,12,14H,11,13H2,1-2H3,(H,25,29)(H,27,30)/b26-14+
InChIKeyCPGKHOGZWRNHJZ-VULFUBBASA-N
XLogP3.41
TPSA88.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.36
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N'-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(pyridin-3-ylmethyl)propanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-[(E)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(pyridin-3-ylmethyl)propanediamide
CID 94837380
N'-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(pyridin-3-ylmethyl)oxamide
CID 94836711
N-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(naphthalen-1-ylamino)acetamide
CID 126397310
2-[4-[3-[(E)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenyl]acetic acid
CID 19061468
N-[(E)-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126241373
N'-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-N-(pyridin-3-ylmethyl)propanediamide
CID 4252330
N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-3-carboxamide
CID 94838026
N-[[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-3-carboxamide
CID 2451315
N'-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]-N-(pyridin-3-ylmethyl)oxamide
CID 94836710
N-[(Z)-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylacetamide
CID 126005475
N'-[(E)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2-phenylethyl)propanediamide
CID 94837316
N-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[methylsulfonyl(naphthalen-1-yl)amino]acetamide
CID 98060163

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(pyridin-3-ylmethyl)propanediamide?
The IUPAC name of N'-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(pyridin-3-ylmethyl)propanediamide (CID 126002051) is N'-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(pyridin-3-ylmethyl)propanediamide.
What is the SMILES notation for N'-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(pyridin-3-ylmethyl)propanediamide?
The canonical SMILES for N'-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(pyridin-3-ylmethyl)propanediamide is Cc1cc(/C=N/NC(=O)CC(=O)NCc2cccnc2)c(C)n1-c1ccc(Br)cc1.
What is the InChIKey of N'-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(pyridin-3-ylmethyl)propanediamide?
The InChIKey is CPGKHOGZWRNHJZ-VULFUBBASA-N. The full InChI is InChI=1S/C22H22BrN5O2/c1-15-10-18(16(2)28(15)20-7-5-19(23)6-8-20)14-26-27-22(30)11-21(29)25-13-17-4-3-9-24-12-17/h3-10,12,14H,11,13H2,1-2H3,(H,25,29)(H,27,30)/b26-14+.
What are the key properties of N'-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(pyridin-3-ylmethyl)propanediamide?
N'-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(pyridin-3-ylmethyl)propanediamide has a molecular weight of 468.36 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(pyridin-3-ylmethyl)propanediamide is sourced from PubChem (CID 126002051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).